Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Ethyl-3-methylheptane

Pubchem CID : 140213

Molecular formula: C10H22

Molecular weight : 142.280

Canonical SMILES : CCCCC(C)(CC)CC

Synonymes : 3-Ethyl-3-methylheptane|17302-01-1|Heptane, 3-ethyl-3-methyl-|3-ethyl-3-methyl heptane|DTXSID10169495|MFCD00048812|E0304|FT-0692151|T71920|Q5651948

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H22

Molecular weight (g/mol) : 142.280

Num. heavy atoms : 10

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 5

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 49.920

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.070

Log P_o/w (XLOGP3) : 5.200

Log P_o/w (WLOGP) : 4.000

Log P_o/w (MLOGP) : 4.820

Log P_o/w (SILICOS-IT) : 3.230

Consensus Log P_o/w : 4.060

Water Solubility

Log S (ESOL) : -3.670

Solubility : 3.05E-02 mg/ml; 2.15E-04 mol/l

Class : Soluble

Log S (Ali) : -4.950

Solubility : 1.61E-03 mg/ml; 1.13E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.480

Solubility : 4.75E-02 mg/ml; 3.34E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.246

BBB permeant : 0.781

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) : -1.051

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Saturated hydrocarbons

Subclass : Alkanes

Parent Level 1 : Branched alkanes