Phytochemical Database for Neurological Disease

Phytochemical Name : 8-Hydroxy-6-methoxy-3,4-dimethylisochromen-1-one

Pubchem CID : 5281570

Molecular formula: C12H12O4

Molecular weight : 220.220

Canonical SMILES : CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C

Synonymes : 100560-66-5|8-hydroxy-6-methoxy-3,4-dimethylisochromen-1-one|C09963|AC1NQYNA|CHEBI:8306|DTXSID00415135|BS-1215|8-hydroxy-6-methoxy-3,4-dimethyl-isochromen-1-one|Q27108043

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H12O4

Molecular weight (g/mol) : 220.220

Num. heavy atoms : 16

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.250

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 60.930

Plasma TPSA : 59.670

Lipophilicity

Log P_o/w (iLOGP) : 2.570

Log P_o/w (XLOGP3) : 2.370

Log P_o/w (WLOGP) : 2.120

Log P_o/w (MLOGP) : 1.330

Log P_o/w (SILICOS-IT) : 2.890

Consensus Log P_o/w : 2.260

Water Solubility

Log S (ESOL) : -3.090

Solubility : 1.77E-01 mg/ml; 8.04E-04 mol/l

Class : Soluble

Log S (Ali) : -3.260

Solubility : 1.20E-01 mg/ml; 5.45E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.950

Solubility : 2.49E-02 mg/ml; 1.13E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.925

BBB permeant : 0.598

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.898

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isocoumarins and derivatives

Parent Level 1 : Isocoumarins and derivatives