Phytochemical Database for Neurological Disease

Phytochemical Name : 7,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one

Pubchem CID : 71388964

Molecular formula: C12H14O3

Molecular weight : 206.240

Canonical SMILES : CC1CCC(=O)C2=C1C(=CC(=C2O)O)C

Synonymes : 62192-86-3|DTXSID10811008|7,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H14O3

Molecular weight (g/mol) : 206.240

Num. heavy atoms : 15

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.420

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 58.110

Plasma TPSA : 57.530

Lipophilicity

Log P_o/w (iLOGP) : 2.220

Log P_o/w (XLOGP3) : 2.560

Log P_o/w (WLOGP) : 2.490

Log P_o/w (MLOGP) : 1.310

Log P_o/w (SILICOS-IT) : 2.540

Consensus Log P_o/w : 2.220

Water Solubility

Log S (ESOL) : -3.030

Solubility : 1.94E-01 mg/ml; 9.39E-04 mol/l

Class : Soluble

Log S (Ali) : -3.420

Solubility : 7.92E-02 mg/ml; 3.84E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.790

Solubility : 3.31E-01 mg/ml; 1.60E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.121

BBB permeant : 0.574

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) : -3.050

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Tetralins

Parent Level 1 : Tetralins