Phytochemical Database for Neurological Disease

Phytochemical Name : cis-5-Hydroxy-p-menth-1(6)-en-2-one

Pubchem CID : 6429208

Molecular formula: C10H16O2

Molecular weight : 168.230

Canonical SMILES : CC1=CC(C(CC1=O)C(C)C)O

Synonymes : cis-5-Hydroxy-p-menth-1(6)-en-2-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H16O2

Molecular weight (g/mol) : 168.230

Num. heavy atoms : 12

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.700

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 48.960

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 1.930

Log P_o/w (XLOGP3) : 1.390

Log P_o/w (WLOGP) : 1.540

Log P_o/w (MLOGP) : 1.270

Log P_o/w (SILICOS-IT) : 1.730

Consensus Log P_o/w : 1.570

Water Solubility

Log S (ESOL) : -1.690

Solubility : 3.41E+00 mg/ml; 2.03E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.780

Solubility : 2.81E+00 mg/ml; 1.67E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.350

Solubility : 7.45E+00 mg/ml; 4.43E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.427

BBB permeant : -0.151

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) : -2.916

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Menthane monoterpenoids