Phenylethylamine



Compound IDCDAMM00295
Common namePhenylethylamine
IUPAC name2-phenylethanamine
Molecular formulaC8H11N

Experimental data

Retention time13.055
Adduct[M+H]+
Actual mz122.096
Theoretical mz122.096
Error2.66
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.91

Identifiers and class information

Inchi keyBHHGXPLMPWCGHP-UHFFFAOYSA-N
SmilesNCCC=1C=CC=CC1
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)3
    Number of non-conjugated amine groups (#amine)1
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)3
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)121.182
    Computed dipole moment(dipole)1.478
    Total solvent accessible surface area (SASA)345.441
    Hydrophobic component of SASA (FOSA)84.074
    Hydrophilic component of SASA (FISA)64.607
    Pie component of the SASA (PISA)196.76
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)529.863
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)1
    Free energy of solvation of dipole (dip^2/V)0.0041238
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0040939
    Globularity descriptor (glob)0.916712
    Predicted polarizability in cubic angstroms (QPpolrz)15.004
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.462
    Predicted octanol/gas partition coefficient (QPlogPoct)7.713
    Predicted water/gas partition coefficient (QPlogPw)5.581
    Predicted octanol/water partition coefficient (QPlogPo/w)1.57
    Predicted aqueous solubility (QPlogS)-0.101
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.368
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.544
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)602.744
    Predicted brain/blood partition coefficient (QPlogBB)0.269
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)316.65
    Predicted skin permeability, log Kp (QPlogKp)-3.792
    PM3 calculated ionization potential (IP(ev))9.431
    PM3 calculated electron affinity (EA(eV))-0.245
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-0.431
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)85.898
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)27.786
    Number of nitrogen and oxygen atoms (#NandO)1
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    O43570CA12Carbonic anhydrase XIIT16987SEA
    Q16790CA9Carbonic anhydrase IXT64567SEA
    P29475NOS1Nitric-oxide synthase, brainT16117SEA
    Q16853AOC3Amine oxidase, copper containingT69619SEA
    Q99720SIGMAR1Sigma opioid receptorT46360SEA
    P15144ANPEPAminopeptidase NT67272SEA
    P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
    P21397MAOAMonoamine oxidase AT83875SwissTargetPrediction and SEA
    P00918CA2Carbonic anhydrase IIT20401SEA
    P43166CA7Carbonic anhydrase VIIT37541SEA
    P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction and SEA
    O60341KDM1ALysine-specific histone demethylase 1T16739SwissTargetPrediction
    P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction and SEA
    P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
    Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SwissTargetPrediction and SEA
    Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
    P11509CYP2A6Cytochrome P450 2A6T06455SwissTargetPrediction
    Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
    Q14832GRM3Metabotropic glutamate receptor 3T02719SEA
    P05164MPOMyeloperoxidaseT23471SEA
    P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
    P14920DAOD-amino-acid oxidaseT33124SEA
    P35367HRH1Histamine H1 receptorT77913SEA
    Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
    O14842FFAR1Free fatty acid receptor 1T25608SEA
    P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
    Q99685MGLLMonoglyceride lipaseT18664SEA
    Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
    P15085CPA1Carboxypeptidase A1T33966SEA
    P09601HMOX1Heme oxygenase 1 (by homology)T25703SEA
    Q16548BCL2A1Bcl-2-related protein A1 (by homology)T12797SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
    Q99571P2RX4P2X purinoceptor 4T60330SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA
    Q9Y4K0LOXL2Lysyl oxidase homolog 2T25637SEA
    O14804TAAR5Trace amine receptor 5T60362SEA
    P28300LOXLysyl oxidaseT75152SEA
    Q9ULD8KCNH3Voltage-gated potassium channel Kv12.2T62643SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
    T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
    T69619DI0190Hypertension[ICD-11: BA00-BA04]Q16853AOC3
    T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
    T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
    T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
    T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
    T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
    T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
    T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
    T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
    T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
    T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
    T16739DI0012Acute myeloid leukaemia[ICD-11: 2A60]O60341KDM1A
    T16739DI0025Alzheimer disease[ICD-11: 8A20]O60341KDM1A
    T16739DI0138Ewing sarcoma[ICD-11: 2B52]O60341KDM1A
    T16739DI0238Lung cancer[ICD-11: 2C25]O60341KDM1A
    T16739DI0241Lymphoma[ICD-11: 2A80-2A86]O60341KDM1A
    T16739DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O60341KDM1A
    T16739DI0284Myelodysplastic syndrome[ICD-11: 2A37]O60341KDM1A
    T16739DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60341KDM1A
    T16739DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O60341KDM1A
    T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
    T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
    T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
    T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
    T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
    T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
    T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
    T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
    T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
    T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
    T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
    T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
    T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
    T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
    T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
    T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
    T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
    T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
    T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
    T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
    T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
    T48873DI0079Choreiform disorder[ICD-11: 8A01]Q05940SLC18A2
    T48873DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]Q05940SLC18A2
    T48873DI0129Dystonic disorder[ICD-11: 8A02]Q05940SLC18A2
    T48873DI0137Essential hypertension[ICD-11: BA00]Q05940SLC18A2
    T48873DI0190Hypertension[ICD-11: BA00-BA04]Q05940SLC18A2
    T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
    T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
    T55959DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q01959SLC6A3
    T55959DI0051Bipolar disorder[ICD-11: 6A60]Q01959SLC6A3
    T55959DI0101Corneal disease[ICD-11: 9A76-9A78]Q01959SLC6A3
    T55959DI0290Narcolepsy[ICD-11: 7A20]Q01959SLC6A3
    T55959DI0308Obesity[ICD-11: 5B80-5B81]Q01959SLC6A3
    T55959DI0331Parkinsonism[ICD-11: 8A00]Q01959SLC6A3
    T02719DI0370Schizophrenia[ICD-11: 6A20]Q14832GRM3
    T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
    T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
    T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
    T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
    T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
    T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
    T77913DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P35367HRH1
    T77913DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P35367HRH1
    T77913DI0063Breathing abnormality[ICD-11: MD11]P35367HRH1
    T77913DI0099Conjunctiva disorder[ICD-11: 9A60]P35367HRH1
    T77913DI0105Cough[ICD-11: MD12]P35367HRH1
    T77913DI0117Depression[ICD-11: 6A70-6A7Z]P35367HRH1
    T77913DI0136Episodic vestibular syndrome[ICD-11: AB31]P35367HRH1
    T77913DI0173Headache[ICD-11: 8A80-8A84]P35367HRH1
    T77913DI0214Insomnia[ICD-11: 7A00-7A0Z]P35367HRH1
    T77913DI0272Morning sickness disorder[ICD-11: SC00]P35367HRH1
    T77913DI0292Nasopharyngitis[ICD-11: CA00]P35367HRH1
    T77913DI0293Nausea/vomiting[ICD-11: MD90]P35367HRH1
    T77913DI0331Parkinsonism[ICD-11: 8A00]P35367HRH1
    T77913DI0349Pruritus[ICD-11: EC90]P35367HRH1
    T77913DI0366Rheumatoid arthritis[ICD-11: FA20]P35367HRH1
    T77913DI0388Sleep-wake disorder[ICD-11: 7A00-7B2Z]P35367HRH1
    T77913DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P35367HRH1
    T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
    T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
    T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
    T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
    T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
    T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
    T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
    T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
    T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
    T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
    T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
    T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
    T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
    T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
    T25703DI0294Neonatal hyperbilirubinaemia[ICD-11: KA87]P09601HMOX1
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
    T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
    T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
    T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
    T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
    T25637DI0095Colorectal cancer[ICD-11: 2B91]Q9Y4K0LOXL2

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