Phytochemical Database for Neurological Disease

Phytochemical Name : (6S,10S)-6,10,14-trimethylpentadecan-2-one

Pubchem CID : 1810797

Molecular formula: C18H36O

Molecular weight : 268.500

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

Synonymes : (6S,10S)-6,10,14-trimethylpentadecan-2-one|SCHEMBL14249112

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H36O

Molecular weight (g/mol) : 268.500

Num. heavy atoms : 19

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.940

Num. rotatable bonds : 12

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 88.840

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 4.390

Log P_o/w (XLOGP3) : 6.950

Log P_o/w (WLOGP) : 6.010

Log P_o/w (MLOGP) : 4.790

Log P_o/w (SILICOS-IT) : 6.180

Consensus Log P_o/w : 5.660

Water Solubility

Log S (ESOL) : -5.090

Solubility : 2.18E-03 mg/ml; 8.11E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.120

Solubility : 2.03E-05 mg/ml; 7.56E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.550

Solubility : 7.50E-04 mg/ml; 2.79E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.658

BBB permeant : 0.802

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.331

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