Phytochemical Database for Neurological Disease

Phytochemical Name : Isofraxinellone

Pubchem CID : 101922291

Molecular formula: C14H16O3

Molecular weight : 232.270

Canonical SMILES : CC1=CCCC2(C1C(=O)OC2C3=COC=C3)C

Synonymes : Isofraxinellone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H16O3

Molecular weight (g/mol) : 232.270

Num. heavy atoms : 17

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.500

Num. rotatable bonds : 1

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 63.260

Plasma TPSA : 39.440

Lipophilicity

Log P_o/w (iLOGP) : 2.390

Log P_o/w (XLOGP3) : 2.240

Log P_o/w (WLOGP) : 2.920

Log P_o/w (MLOGP) : 2.080

Log P_o/w (SILICOS-IT) : 2.920

Consensus Log P_o/w : 2.510

Water Solubility

Log S (ESOL) : -2.840

Solubility : 3.33E-01 mg/ml; 1.44E-03 mol/l

Class : Soluble

Log S (Ali) : -2.700

Solubility : 4.59E-01 mg/ml; 1.98E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.520

Solubility : 7.03E-02 mg/ml; 3.03E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.695

BBB permeant : 0.429

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) : -2.549

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans