Phytochemical Database for Neurological Disease

Phytochemical Name : 7-[2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid

Pubchem CID : 114675

Molecular formula: C20H32O4

Molecular weight : 336.500

Canonical SMILES : CCCCCC(C=CC1=C(C(=O)CC1)CCCCCCC(=O)O)O

Synonymes : CBiol_001937|KBioGR_000202|KBioSS_000202|KBio2_000202|KBio2_002770|KBio2_005338|KBio3_000403|KBio3_000404|Bio1_000223|Bio1_000712|Bio1_001201|Bio2_000202|Bio2_000682

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H32O4

Molecular weight (g/mol) : 336.500

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.700

Num. rotatable bonds : 13

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 98.330

Plasma TPSA : 74.600

Lipophilicity

Log P_o/w (iLOGP) : 2.890

Log P_o/w (XLOGP3) : 3.960

Log P_o/w (WLOGP) : 4.570

Log P_o/w (MLOGP) : 2.720

Log P_o/w (SILICOS-IT) : 5.340

Consensus Log P_o/w : 3.900

Water Solubility

Log S (ESOL) : -3.560

Solubility : 9.21E-02 mg/ml; 2.74E-04 mol/l

Class : Soluble

Log S (Ali) : -5.230

Solubility : 1.99E-03 mg/ml; 5.93E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.470

Solubility : 1.14E-02 mg/ml; 3.40E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.984

BBB permeant : -0.173

P-gp substrate : Yes

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) : -2.727

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Eicosanoids

Parent Level 1 : Prostaglandins and related compounds