Phytochemical Database for Neurological Disease

Phytochemical Name : 6-Hepten-3-one, 4-methyl-

Pubchem CID : 117297

Molecular formula: C8H14O

Molecular weight : 126.200

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

Synonymes : 4-Methyl-1-hepten-5-one|6-Hepten-3-one, 4-methyl-|4-Methyl-6-hepten-3-one|26118-97-8|NSC 128209|4-methylhept-6-en-3-one|NSC128209|4-Methyl-6-hepten-3-one #|SCHEMBL5088544|LMFA12000108|AKOS012856912|NSC-128209|EN300-4267629

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H14O

Molecular weight (g/mol) : 126.200

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.620

Num. rotatable bonds : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 40.300

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.130

Log P_o/w (XLOGP3) : 2.030

Log P_o/w (WLOGP) : 2.180

Log P_o/w (MLOGP) : 1.970

Log P_o/w (SILICOS-IT) : 2.120

Consensus Log P_o/w : 2.080

Water Solubility

Log S (ESOL) : -1.640

Solubility : 2.91E+00 mg/ml; 2.31E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.020

Solubility : 1.22E+00 mg/ml; 9.63E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.870

Solubility : 1.72E+00 mg/ml; 1.36E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.733

BBB permeant : 0.511

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) : -1.829

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbonyl compounds

Parent Level 1 : Ketones