Phytochemical Database for Neurological Disease

Phytochemical Name : (1R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

Pubchem CID : 45358121

Molecular formula: C7H8O4

Molecular weight : 156.140

Canonical SMILES : C1C2C(O2)C(C=C1C(=O)O)O

Synonymes : AKOS015965181|AC-20220

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H8O4

Molecular weight (g/mol) : 156.140

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.570

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 35.080

Plasma TPSA : 70.060

Lipophilicity

Log P_o/w (iLOGP) : 0.960

Log P_o/w (XLOGP3) : -0.730

Log P_o/w (WLOGP) : -0.470

Log P_o/w (MLOGP) : -0.600

Log P_o/w (SILICOS-IT) : -0.050

Consensus Log P_o/w : -0.180

Water Solubility

Log S (ESOL) : -0.280

Solubility : 8.15E+01 mg/ml; 5.22E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.260

Solubility : 8.48E+01 mg/ml; 5.43E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 0.880

Solubility : 1.17E+03 mg/ml; 7.50E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 71.032

BBB permeant : -0.017

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) : -2.738

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols