Phytochemical Database for Neurological Disease

Phytochemical Name : Cniforin A

Pubchem CID : 15553295

Molecular formula: C20H22O7

Molecular weight : 374.400

Canonical SMILES : CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C

Synonymes : Cniforin A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H22O7

Molecular weight (g/mol) : 374.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.450

Num. rotatable bonds : 6

Num. H-bond acceptors : 7

Num. H-bond donors : 0

Molar Refractivity : 97.700

Plasma TPSA : 92.040

Lipophilicity

Log P_o/w (iLOGP) : 3.400

Log P_o/w (XLOGP3) : 2.990

Log P_o/w (WLOGP) : 2.810

Log P_o/w (MLOGP) : 2.070

Log P_o/w (SILICOS-IT) : 3.430

Consensus Log P_o/w : 2.940

Water Solubility

Log S (ESOL) : -3.920

Solubility : 4.47E-02 mg/ml; 1.19E-04 mol/l

Class : Soluble

Log S (Ali) : -4.590

Solubility : 9.70E-03 mg/ml; 2.59E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.800

Solubility : 5.99E-03 mg/ml; 1.60E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.542

BBB permeant : -0.884

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.939

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