Phytochemical Database for Neurological Disease

Phytochemical Name : (4aS,5R)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one

Pubchem CID : 10353347

Molecular formula: C15H22O

Molecular weight : 218.330

Canonical SMILES : CC1CCCC2=CC(=O)C(=C(C)C)CC12C

Synonymes : (?)-Dihydrokaranone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O

Molecular weight (g/mol) : 218.330

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 68.980

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.930

Log P_o/w (XLOGP3) : 4.120

Log P_o/w (WLOGP) : 4.050

Log P_o/w (MLOGP) : 3.460

Log P_o/w (SILICOS-IT) : 3.930

Consensus Log P_o/w : 3.700

Water Solubility

Log S (ESOL) : -3.790

Solubility : 3.55E-02 mg/ml; 1.62E-04 mol/l

Class : Soluble

Log S (Ali) : -4.180

Solubility : 1.43E-02 mg/ml; 6.53E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.640

Solubility : 5.00E-02 mg/ml; 2.29E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.027

BBB permeant : 0.603

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.949

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids