Phenol



Compound IDCDAMM00565
Common namePhenol
IUPAC namephenol
Molecular formulaC6H6O

Experimental data

Retention time8.87
Adduct[M+Na]+
Actual mz117.032
Theoretical mz117.031
Error8.39
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7913

Identifiers and class information

Inchi keyISWSIDIOOBJBQZ-UHFFFAOYSA-N
SmilesOC=1C=CC=CC1
SuperclassBenzenoids
ClassPhenols

Pharmacokinetic properties

Number of descriptor values(#stars)6
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)1
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)94.113
Computed dipole moment(dipole)1.53
Total solvent accessible surface area (SASA)276.833
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)54.599
Pie component of the SASA (PISA)222.233
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)400.514
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)0.75
Free energy of solvation of dipole (dip^2/V)0.0058459
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0027092
Globularity descriptor (glob)0.949203
Predicted polarizability in cubic angstroms (QPpolrz)11.355
Predicted hexadecane/gas partition coefficient (QPlogPC16)4.254
Predicted octanol/gas partition coefficient (QPlogPoct)4.99
Predicted water/gas partition coefficient (QPlogPw)4.251
Predicted octanol/water partition coefficient (QPlogPo/w)1.459
Predicted aqueous solubility (QPlogS)-0.05
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.073
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.414
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3007.01
Predicted brain/blood partition coefficient (QPlogBB)0.099
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1626.14
Predicted skin permeability, log Kp (QPlogKp)-1.647
PM3 calculated ionization potential (IP(ev))9.194
PM3 calculated electron affinity (EA(eV))-0.265
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.53
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)22.541
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 XIIT16987SwissTargetPrediction and SEA
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction and SEA
P02766TTRTransthyretinT86462SEA
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction and SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction and SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P80404ABATGamma-amino-N-butyrate transaminaseT59045SEA
Q92731ESR2Estrogen receptor betaT80896SEA
P14902IDO1Indoleamine 2,3-dioxygenaseT89697SEA
P03372ESR1Estrogen receptor alphaT02506SEA
P62508ESRRGEstrogen-related receptor gammaT59875SEA
P45974USP5Ubiquitin carboxyl-terminal hydrolase 5T17067SEA
P51649ALDH5A1Succinate semialdehyde dehydrogenaseT13259SEA
P09172DBHDopamine beta hydroxylaseT74937SEA

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
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
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
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T59045DI0060Brain cancer[ICD-11: 2A00]P80404ABAT
T59045DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P80404ABAT
T59045DI0135Epileptic encephalopathy[ICD-11: 8A62]P80404ABAT
T59045DI0266Mineral deficiency[ICD-11: 5B5K]P80404ABAT
T59045DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P80404ABAT
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T89697DI0117Depression[ICD-11: 6A70-6A7Z]P14902IDO1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T17067DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P45974USP5
T17067DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45974USP5
T13259DI0122Diagnostic imaging[ICD-11: N.A.]P51649ALDH5A1
T13259DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P51649ALDH5A1
T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH

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