PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Eicosa-5-enoic acid
PCNDIDE0008
Pubchem CID : 3349565
Molecular formula: C20H38O2

Molecular weight : 310.500

Canonical SMILES : CCCCCCCCCCCCCCC=CCCCC(=O)O

Synonymes : eicosa-5-enoic acid

Structure
3D structure 2D structure
3349565
SDF ↓   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 Po/w (iLOGP) : 4.630
Log Po/w (XLOGP3) : 9.040
Log Po/w (WLOGP) : 6.890
Log Po/w (MLOGP) : 5.030
Log Po/w (SILICOS-IT) : 6.830
Consensus Log Po/w : 6.480

Water Solubility

Log S (ESOL) : -6.340
Solubility : 1.42E-04 mg/ml; 4.59E-07 mol/l
Class : Poorly soluble
Log S (Ali) : -9.720
Solubility : 5.98E-08 mg/ml; 1.93E-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

Lipinski : 1
Ghose : 1
Veber : 1
Egan : 1
Muegge : 2
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