Phytochemical Database for Neurological Disease

Phytochemical Name : Cyclooctene, 3-(2-propenyl)-

Pubchem CID : 5365715

Molecular formula: C11H18

Molecular weight : 150.260

Canonical SMILES : C=CCC1CCCCCC=C1

Synonymes : Cyclooctene, 3-(2-propenyl)-|3-Allyl-1-cyclooctene #|3-(2-Propenyl)cyclooctene|3-(2-propenyl)-cyclooctene|61141-59-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H18

Molecular weight (g/mol) : 150.260

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 2

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 48.500

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.560

Log P_o/w (XLOGP3) : 2.520

Log P_o/w (WLOGP) : 2.220

Log P_o/w (MLOGP) : 2.300

Log P_o/w (SILICOS-IT) : 2.170

Consensus Log P_o/w : 2.350

Water Solubility

Log S (ESOL) : -2.250

Solubility : 8.64E-01 mg/ml; 5.60E-03 mol/l

Class : Soluble

Log S (Ali) : -2.590

Solubility : 3.96E-01 mg/ml; 2.56E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.690

Solubility : 3.14E+00 mg/ml; 2.04E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.561

BBB permeant : 0.729

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) : -1.570

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Unsaturated hydrocarbons

Subclass : Olefins

Parent Level 1 : Cyclic olefins