Phytochemical Database for Neurological Disease

Phytochemical Name : Pentanoic acid, 5-hydroxy-4-oxo-

Pubchem CID : 10080438

Molecular formula: C5H8O4

Molecular weight : 132.110

Canonical SMILES : C(CC(=O)O)C(=O)CO

Synonymes : 5-Hydroxylevulinic acid|5-hydroxy-4-oxo-pentanoic Acid|Pentanoic acid, 5-hydroxy-4-oxo-|15925-30-1|SCHEMBL8069483|DTXSID00435212|AKOS006380882

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C5H8O4

Molecular weight (g/mol) : 132.110

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.600

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 29.280

Plasma TPSA : 74.600

Lipophilicity

Log P_o/w (iLOGP) : 0.390

Log P_o/w (XLOGP3) : -1.270

Log P_o/w (WLOGP) : -0.590

Log P_o/w (MLOGP) : -0.940

Log P_o/w (SILICOS-IT) : -0.290

Consensus Log P_o/w : -0.540

Water Solubility

Log S (ESOL) : 0.400

Solubility : 3.36E+02 mg/ml; 2.54E+00 mol/l

Class : Highly soluble

Log S (Ali) : 0.200

Solubility : 2.09E+02 mg/ml; 1.59E+00 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : 0.190

Solubility : 2.06E+02 mg/ml; 1.56E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 72.580

BBB permeant : -0.162

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) : -2.753

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Keto acids and derivatives

Subclass : Gamma-keto acids and derivatives

Parent Level 1 : Gamma-keto acids and derivatives