Phytochemical Database for Neurological Disease

Phytochemical Name : CID 21119906

Pubchem CID : 21119906

Molecular formula: C15H24O

Molecular weight : 220.350

Canonical SMILES : CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O

Synonymes : Cedrenol|28231-03-0|SCHEMBL22053015|CHEBI:85081|J-500042|Q27158322|(1R,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O

Molecular weight (g/mol) : 220.350

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 : 68.040

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.850

Log P_o/w (XLOGP3) : 3.560

Log P_o/w (WLOGP) : 3.390

Log P_o/w (MLOGP) : 3.670

Log P_o/w (SILICOS-IT) : 3.270

Consensus Log P_o/w : 3.350

Water Solubility

Log S (ESOL) : -3.450

Solubility : 7.84E-02 mg/ml; 3.56E-04 mol/l

Class : Soluble

Log S (Ali) : -3.670

Solubility : 4.71E-02 mg/ml; 2.14E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.960

Solubility : 2.39E-01 mg/ml; 1.09E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.307

BBB permeant : 0.657

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.219

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Cedrane and isocedrane sesquiterpenoids