Phytochemical Database for Neurological Disease

Phytochemical Name : 9-Hydroxythymol

Pubchem CID : 14432748

Molecular formula: C10H14O2

Molecular weight : 166.220

Canonical SMILES : CC1=CC(=C(C=C1)C(C)CO)O

Synonymes : 9-Hydroxythymol|61955-76-8|2-(1-hydroxypropan-2-yl)-5-methylphenol|p-cymene-3,8-diol|HY-N10925|p-Mentha-1,3,5-triene-3,9-diol|AKOS040762992|CS-0637580

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H14O2

Molecular weight (g/mol) : 166.220

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.400

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 49.170

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 2.080

Log P_o/w (XLOGP3) : 2.080

Log P_o/w (WLOGP) : 1.800

Log P_o/w (MLOGP) : 1.830

Log P_o/w (SILICOS-IT) : 2.170

Consensus Log P_o/w : 1.990

Water Solubility

Log S (ESOL) : -2.420

Solubility : 6.33E-01 mg/ml; 3.81E-03 mol/l

Class : Soluble

Log S (Ali) : -2.560

Solubility : 4.59E-01 mg/ml; 2.76E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.470

Solubility : 5.67E-01 mg/ml; 3.41E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.252

BBB permeant : 0.459

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.637

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Aromatic monoterpenoids