Phytochemical Database for Neurological Disease

Phytochemical Name : 8Z-eicosenoic acid

Pubchem CID : 5312523

Molecular formula: C20H38O2

Molecular weight : 310.500

Canonical SMILES : CCCCCCCCCCCC=CCCCCCCC(=O)O

Synonymes : 8Z-eicosenoic acid|(Z)-icos-8-enoic acid|CIS-8-EICOSENOIC ACID|76261-96-6|C20:1n-12|8(Z)-Eicosenoic acid|cis-8-Eicosenoic acid 10 microg/mL in Methanol|ICOS-8-ENOIC ACID|cis-8 Eicosenoic acid|(Z)-8-Icosenoic acid|SCHEMBL2734264|DTXSID20700878|CHEBI:180276|LMFA01030372

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H38O2

Molecular weight (g/mol) : 310.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.850

Num. rotatable bonds : 17

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 99.550

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 4.690

Log P_o/w (XLOGP3) : 8.720

Log P_o/w (WLOGP) : 6.890

Log P_o/w (MLOGP) : 5.030

Log P_o/w (SILICOS-IT) : 6.830

Consensus Log P_o/w : 6.430

Water Solubility

Log S (ESOL) : -6.140

Solubility : 2.27E-04 mg/ml; 7.30E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -9.380

Solubility : 1.28E-07 mg/ml; 4.14E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.190

Solubility : 2.00E-04 mg/ml; 6.44E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.136

BBB permeant : -0.253

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.731

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acids and conjugates

Parent Level 1 : Long-chain fatty acids