Phytochemical Database for Neurological Disease

Phytochemical Name : Cedr-8-en-13-ol

Pubchem CID : 519545

Molecular formula: C15H24O

Molecular weight : 220.350

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

Synonymes : 8-cedren-13-ol|Cedr-8-en-13-ol|Cedren-13-ol, 8-|8-Cedrene-13-ol|SCHEMBL8738320|Cedr-8-en-13-ol, (-)-|Q67879655

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 : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 68.040

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.940

Log P_o/w (XLOGP3) : 3.390

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 : 3.330

Water Solubility

Log S (ESOL) : -3.280

Solubility : 1.17E-01 mg/ml; 5.30E-04 mol/l

Class : Soluble

Log S (Ali) : -3.490

Solubility : 7.07E-02 mg/ml; 3.21E-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) : 95.329

BBB permeant : 0.670

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) : -2.170

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