Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Ethylpentane

Pubchem CID : 12048

Molecular formula: C7H16

Molecular weight : 100.200

Canonical SMILES : CCC(CC)CC

Synonymes : 3-ETHYLPENTANE|617-78-7|Pentane, 3-ethyl-|Triethylmethane|3-ethyl-pentane|KN826QW56K|EINECS 210-529-0|NSC 74151|NSC-74151|UNII-KN826QW56K|DTXSID8073211|CHEBI:165737|NSC74151|LMFA11000702|MFCD00027083|E0046|FT-0615664|D90425|Q223078

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H16

Molecular weight (g/mol) : 100.200

Num. heavy atoms : 7

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 3

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 35.760

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.490

Log P_o/w (XLOGP3) : 3.720

Log P_o/w (WLOGP) : 2.830

Log P_o/w (MLOGP) : 3.870

Log P_o/w (SILICOS-IT) : 2.050

Consensus Log P_o/w : 2.990

Water Solubility

Log S (ESOL) : -2.610

Solubility : 2.48E-01 mg/ml; 2.47E-03 mol/l

Class : Soluble

Log S (Ali) : -3.410

Solubility : 3.89E-02 mg/ml; 3.88E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.230

Solubility : 5.97E-01 mg/ml; 5.96E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.900

BBB permeant : 0.750

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) : -1.407

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Saturated hydrocarbons

Subclass : Alkanes

Parent Level 1 : Branched alkanes