3-Phenyl-1-propanol



Compound IDCDAMM00583
Common name3-Phenyl-1-propanol
IUPAC name3-phenylpropan-1-ol
Molecular formulaC9H12O

Experimental data

Retention time12.27
Adduct[2M+K]+
Actual mz311.143
Theoretical mz311.141
Error5.6
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2397

Identifiers and class information

Inchi keyVAJVDSVGBWFCLW-UHFFFAOYSA-N
SmilesOCCCC=1C=CC=CC1
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
Number of non-conjugated amine groups (#amine)0
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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)136.193
Computed dipole moment(dipole)2.018
Total solvent accessible surface area (SASA)373.217
Hydrophobic component of SASA (FOSA)119.708
Hydrophilic component of SASA (FISA)56.977
Pie component of the SASA (PISA)196.532
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)580.442
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)1.7
Free energy of solvation of dipole (dip^2/V)0.0070183
Index of cohesive interaction in solids (ACxDN^.5/SA)0.004555
Globularity descriptor (glob)0.901661
Predicted polarizability in cubic angstroms (QPpolrz)16.384
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.583
Predicted octanol/gas partition coefficient (QPlogPoct)7.059
Predicted water/gas partition coefficient (QPlogPw)4.598
Predicted octanol/water partition coefficient (QPlogPo/w)2.054
Predicted aqueous solubility (QPlogS)-1.21
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.636
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.06
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2854.9
Predicted brain/blood partition coefficient (QPlogBB)-0.145
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1537.41
Predicted skin permeability, log Kp (QPlogKp)-1.493
PM3 calculated ionization potential (IP(ev))9.565
PM3 calculated electron affinity (EA(eV))-0.321
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.309
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)23.198
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
Q16853AOC3Amine oxidase, copper containingT69619SEA
Q99720SIGMAR1Sigma opioid receptorT46360SEA
P15144ANPEPAminopeptidase NT67272SEA
P21397MAOAMonoamine oxidase AT83875SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P27338MAOBMonoamine oxidase BT83011SEA
Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
Q14832GRM3Metabotropic glutamate receptor 3T02719SEA
P05164MPOMyeloperoxidaseT23471SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P14920DAOD-amino-acid oxidaseT33124SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P25021HRH2Histamine H2 receptorT30985SEA
P35367HRH1Histamine H1 receptorT77913SEA
O14842FFAR1Free fatty acid receptor 1T25608SEA
P22894MMP8Matrix metalloproteinase 8T08856SEA
P08254MMP3Matrix metalloproteinase 3T86702SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
O15054KDM6BLysine-specific demethylase 6BT56057SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
P62942FKBP1AFK506-binding protein 1AT76059SEA
P48147PREPProlyl endopeptidaseT86161SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P00813ADAAdenosine deaminaseT03661SEA
P15085CPA1Carboxypeptidase A1T33966SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
Q14524SCN5ASodium channel protein type V alpha subunitT39716SEA
P09601HMOX1Heme oxygenase 1 (by homology)T25703SEA
Q16548BCL2A1Bcl-2-related protein A1 (by homology)T12797SEA
Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
P10826RARBRetinoic acid receptor betaT61657SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
Q9UJ67APAF1Caterpiller protein 1.1T08499SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
Q9Y345SLC6A5Glycine transporter 2T58937SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
O95822MLYCDMalonyl-CoA decarboxylaseT98078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA
Q9ULD8KCNH3Voltage-gated potassium channel Kv12.2T62643SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T69619DI0190Hypertension[ICD-11: BA00-BA04]Q16853AOC3
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
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
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
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
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T30985DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]P25021HRH2
T30985DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P25021HRH2
T30985DI0333Peptic ulcer[ICD-11: DA61]P25021HRH2
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
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T76059DI0331Parkinsonism[ICD-11: 8A00]P62942FKBP1A
T76059DI0349Pruritus[ICD-11: EC90]P62942FKBP1A
T76059DI0413Transplant rejection[ICD-11: NE84]P62942FKBP1A
T86161DI0092Coeliac disease[ICD-11: DA95]P48147PREP
T86161DI0210Influenza[ICD-11: 1E30-1E32]P48147PREP
T86161DI0238Lung cancer[ICD-11: 2C25]P48147PREP
T86161DI0265Mild neurocognitive disorder[ICD-11: 6D71]P48147PREP
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T39716DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q14524SCN5A
T39716DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q14524SCN5A
T39716DI0101Corneal disease[ICD-11: 9A76-9A78]Q14524SCN5A
T39716DI0105Cough[ICD-11: MD12]Q14524SCN5A
T39716DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q14524SCN5A
T39716DI0264Migraine[ICD-11: 8A80]Q14524SCN5A
T39716DI0324Pain[ICD-11: MG30-MG3Z]Q14524SCN5A
T39716DI0434Ventricular tachyarrhythmia[ICD-11: BC71]Q14524SCN5A
T25703DI0294Neonatal hyperbilirubinaemia[ICD-11: KA87]P09601HMOX1
T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T08499DI0087Chronic pain[ICD-11: MG30]Q9UJ67APAF1
T08499DI0167Gout[ICD-11: FA25]Q9UJ67APAF1
T08499DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q9UJ67APAF1
T08499DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UJ67APAF1
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
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
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8

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