Phytochemical Database for Neurological Disease

Phytochemical Name : Demethylfuropinnarin

Pubchem CID : 5316520

Molecular formula: C16H14O4

Molecular weight : 270.280

Canonical SMILES : CC(C)(C=C)C1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2

Synonymes : Demethylfuropinnarin|demthyl furopinnarin|MLS002472907|CHEMBL1734870|HMS2267F11|SMR001397018

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O4

Molecular weight (g/mol) : 270.280

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.500

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 37.470

Plasma TPSA : 132.130

Lipophilicity

Log P_o/w (iLOGP) : -1.490

Log P_o/w (XLOGP3) : -1.720

Log P_o/w (WLOGP) : -1.250

Log P_o/w (MLOGP) : -1.480

Log P_o/w (SILICOS-IT) : -1.600

Consensus Log P_o/w : -1.510

Water Solubility

Log S (ESOL) : 0.380

Solubility : 4.63E+02 mg/ml; 2.41E+00 mol/l

Class : Highly soluble

Log S (Ali) : -0.540

Solubility : 5.53E+01 mg/ml; 2.88E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 1.710

Solubility : 9.90E+03 mg/ml; 5.15E+01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.104

BBB permeant : 0.027

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.583

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Furanocoumarins

Parent Level 1 : Linear furanocoumarins