IMPPAT Phytochemical information: 
2-(4-Methylphenyl)propan-2-ol
2-(4-Methylphenyl)propan-2-ol
Summary

SMILES: Cc1ccc(cc1)C(O)(C)C
InChI: InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
InChIKey: XLPDVYGDNRIQFV-UHFFFAOYSA-N
DeepSMILES: Ccccccc6))CO)C)C
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Phenylpropanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Bisabolane sesquiterpenoids
Synonymous chemical names:
Cymen-8-ol,p-, para-cymen-8-ol, p-cymen-8-01, 2-(4-Methylphenyl)propan-2-ol, p-cymen-8-ol, p-cymen-8-olb, para-cymen-8 ol, p-cumen-8-ol, p-cymen-8-01 (?), p-cymene-8-01, p-Cymen-8-ol, p-cymene-8-ol, p -cymen-8-ol, p-Cymene-8-ol, p-cymen-3-01
External chemical identifiers:
CID:CID_14529; ChEMBL:CHEMBL3186822; ChEBI:CHEBI:167408; ZINC:ZINC000001596590; FDASRS:6TFS69V5BW; SureChEMBL:SCHEMBL858049; MolPort-001-837-392
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-(4-Methylphenyl)propan-2-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.22
Log P RDKit 2.22
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
2-(4-Methylphenyl)propan-2-ol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.65
2-(4-Methylphenyl)propan-2-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No