Phytochemical Database for Neurological Disease

Phytochemical Name : Widdrol

Pubchem CID : 94334

Molecular formula: C15H26O

Molecular weight : 222.370

Canonical SMILES : CC1(CCCC2(C1=CCC(CC2)(C)O)C)C

Synonymes : Widdrol|6892-80-4|(7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol|SCHEMBL6519819|CHEMBL2253133|DTXSID50988627|1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, (4aS-cis)-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H26O

Molecular weight (g/mol) : 222.370

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 70.200

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 3.000

Log P_o/w (XLOGP3) : 4.080

Log P_o/w (WLOGP) : 4.060

Log P_o/w (MLOGP) : 3.670

Log P_o/w (SILICOS-IT) : 3.790

Consensus Log P_o/w : 3.720

Water Solubility

Log S (ESOL) : -3.790

Solubility : 3.61E-02 mg/ml; 1.63E-04 mol/l

Class : Soluble

Log S (Ali) : -4.210

Solubility : 1.37E-02 mg/ml; 6.17E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.630

Solubility : 5.18E-02 mg/ml; 2.33E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.951

BBB permeant : 0.553

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.946

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Tertiary alcohols