Phytochemical Database for Neurological Disease

Phytochemical Name : 8-Acetyl-2H-furo[2,3-H]chromen-2-one

Pubchem CID : 5315489

Molecular formula: C13H8O4

Molecular weight : 228.200

Canonical SMILES : CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3

Synonymes : 185312-01-0|8-ACETYL-2H-FURO[2,3-H]CHROMEN-2-ONE|2H-Furo[2,3-h]-1-benzopyran-2-one, 8-acetyl-|DTXSID00415690

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H8O4

Molecular weight (g/mol) : 228.200

Num. heavy atoms : 17

Num. arom. heavy atoms : 13

Fraction Csp3 : 0.080

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 62.450

Plasma TPSA : 60.420

Lipophilicity

Log P_o/w (iLOGP) : 2.210

Log P_o/w (XLOGP3) : 2.100

Log P_o/w (WLOGP) : 2.740

Log P_o/w (MLOGP) : 1.100

Log P_o/w (SILICOS-IT) : 3.230

Consensus Log P_o/w : 2.280

Water Solubility

Log S (ESOL) : -3.080

Solubility : 1.91E-01 mg/ml; 8.36E-04 mol/l

Class : Soluble

Log S (Ali) : -3.000

Solubility : 2.29E-01 mg/ml; 1.00E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.840

Solubility : 3.27E-03 mg/ml; 1.43E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.750

BBB permeant : 0.107

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.263

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Furanocoumarins

Parent Level 1 : Angular furanocoumarins