Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Ethylhexane

Pubchem CID : 12096

Molecular formula: C8H18

Molecular weight : 114.230

Canonical SMILES : CCCC(CC)CC

Synonymes : 3-ETHYLHEXANE|619-99-8|Hexane, 3-ethyl-|8JH9HL7N4H|EINECS 210-621-0|NSC 74175|NSC-74175|1,1-diethylbutane|3-ethyl hexane|3-ethyl-hexane|NSC74175|UNII-8JH9HL7N4H|DTXSID6060713|AKOS006229059|FT-0692157|EN300-6494119|Q2816013

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H18

Molecular weight (g/mol) : 114.230

Num. heavy atoms : 8

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 4

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 40.570

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.700

Log P_o/w (XLOGP3) : 4.260

Log P_o/w (WLOGP) : 3.220

Log P_o/w (MLOGP) : 4.200

Log P_o/w (SILICOS-IT) : 2.500

Consensus Log P_o/w : 3.380

Water Solubility

Log S (ESOL) : -2.970

Solubility : 1.23E-01 mg/ml; 1.08E-03 mol/l

Class : Soluble

Log S (Ali) : -3.970

Solubility : 1.22E-02 mg/ml; 1.07E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.650

Solubility : 2.55E-01 mg/ml; 2.23E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.305

BBB permeant : 0.769

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) : -1.172

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Saturated hydrocarbons

Subclass : Alkanes

Parent Level 1 : Branched alkanes