Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Isopropyl-3-methyl-2-cyclohexen-1-one

Pubchem CID : 10103344

Molecular formula: C10H16O

Molecular weight : 152.230

Canonical SMILES : CC1=C(C(=O)CCC1)C(C)C

Synonymes : 2-isopropyl-3-methyl-2-cyclohexen-1-one|3-methyl-2-propan-2-ylcyclohex-2-en-1-one|7291-87-4|Methylisopropylcyclohexenon|SCHEMBL4212579|DTXSID30435568|1-Methyl-2-isopropylcyclohexene-3-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H16O

Molecular weight (g/mol) : 152.230

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.700

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 47.800

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.450

Log P_o/w (XLOGP3) : 1.950

Log P_o/w (WLOGP) : 2.710

Log P_o/w (MLOGP) : 2.200

Log P_o/w (SILICOS-IT) : 3.030

Consensus Log P_o/w : 2.470

Water Solubility

Log S (ESOL) : -1.950

Solubility : 1.72E+00 mg/ml; 1.13E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.930

Solubility : 1.78E+00 mg/ml; 1.17E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -2.600

Solubility : 3.83E-01 mg/ml; 2.52E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.701

BBB permeant : 0.592

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) : -1.788

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Monocyclic monoterpenoids