Phytochemical Database for Neurological Disease

Phytochemical Name : 8-Hydroxycadalene

Pubchem CID : 14107524

Molecular formula: C15H18O

Molecular weight : 214.300

Canonical SMILES : CC1=C2C(=CC(=CC2=C(C=C1)C(C)C)C)O

Synonymes : 8-Hydroxycadalene

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O

Molecular weight (g/mol) : 214.300

Num. heavy atoms : 16

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.330

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 70.480

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.950

Log P_o/w (XLOGP3) : 4.670

Log P_o/w (WLOGP) : 4.290

Log P_o/w (MLOGP) : 3.910

Log P_o/w (SILICOS-IT) : 4.470

Consensus Log P_o/w : 4.060

Water Solubility

Log S (ESOL) : -4.510

Solubility : 6.66E-03 mg/ml; 3.11E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.820

Solubility : 3.23E-03 mg/ml; 1.51E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.100

Solubility : 1.69E-03 mg/ml; 7.91E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.623

BBB permeant : 0.569

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.604

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids