Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 9-cyclopropylnonanoate

Pubchem CID : 543433

Molecular formula: C13H24O2

Molecular weight : 212.330

Canonical SMILES : COC(=O)CCCCCCCCC1CC1

Synonymes : Methyl 9-cyclopropylnonanoate|Cyclopropanenonanoic acid methyl ester|10152-60-0|Cyclopropanenonanoic acid, methyl ester|SCHEMBL11695325|methyl 10,11-methyleneundecanoate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H24O2

Molecular weight (g/mol) : 212.330

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.920

Num. rotatable bonds : 10

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 63.780

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 3.460

Log P_o/w (XLOGP3) : 4.990

Log P_o/w (WLOGP) : 3.630

Log P_o/w (MLOGP) : 3.030

Log P_o/w (SILICOS-IT) : 3.910

Consensus Log P_o/w : 3.800

Water Solubility

Log S (ESOL) : -3.640

Solubility : 4.86E-02 mg/ml; 2.29E-04 mol/l

Class : Soluble

Log S (Ali) : -5.280

Solubility : 1.11E-03 mg/ml; 5.23E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.800

Solubility : 3.36E-02 mg/ml; 1.58E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.195

BBB permeant : 0.710

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.051

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acids and conjugates

Parent Level 1 : Carbocyclic fatty acids