Phytochemical Database for Neurological Disease

Phytochemical Name : 2-(2-Oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 3-methylbutanoate

Pubchem CID : 5318684

Molecular formula: C19H22O5

Molecular weight : 330.400

Canonical SMILES : CC(C)CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

Synonymes : HMS3328P11

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H22O5

Molecular weight (g/mol) : 330.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.470

Num. rotatable bonds : 5

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 91.610

Plasma TPSA : 65.740

Lipophilicity

Log P_o/w (iLOGP) : 3.260

Log P_o/w (XLOGP3) : 3.750

Log P_o/w (WLOGP) : 3.460

Log P_o/w (MLOGP) : 2.720

Log P_o/w (SILICOS-IT) : 4.210

Consensus Log P_o/w : 3.480

Water Solubility

Log S (ESOL) : -4.230

Solubility : 1.95E-02 mg/ml; 5.90E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.820

Solubility : 4.96E-03 mg/ml; 1.50E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.380

Solubility : 1.36E-03 mg/ml; 4.12E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.468

BBB permeant : -0.171

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.642

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