Phytochemical Database for Neurological Disease

Phytochemical Name : 2,5,5-Trimethyl-1-hexene

Pubchem CID : 545898

Molecular formula: C9H18

Molecular weight : 126.240

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

Synonymes : 2,5,5-Trimethyl-1-hexene|62185-56-2|1-Hexene, 2,5,5-trimethyl-|2,5,5-Trimethyl-1-hexene #|DTXSID00338012

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H18

Molecular weight (g/mol) : 126.240

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.780

Num. rotatable bonds : 3

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 44.640

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.780

Log P_o/w (XLOGP3) : 4.220

Log P_o/w (WLOGP) : 3.390

Log P_o/w (MLOGP) : 4.380

Log P_o/w (SILICOS-IT) : 2.620

Consensus Log P_o/w : 3.480

Water Solubility

Log S (ESOL) : -3.080

Solubility : 1.04E-01 mg/ml; 8.25E-04 mol/l

Class : Soluble

Log S (Ali) : -3.930

Solubility : 1.48E-02 mg/ml; 1.17E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.690

Solubility : 2.57E-01 mg/ml; 2.04E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.139

BBB permeant : 0.754

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) : -0.996

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Unsaturated hydrocarbons

Subclass : Branched unsaturated hydrocarbons

Parent Level 1 : Branched unsaturated hydrocarbons