Phytochemical Database for Neurological Disease

Phytochemical Name : Ariskanin A

Pubchem CID : 5320068

Molecular formula: C18H15NO6

Molecular weight : 341.300

Canonical SMILES : COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC

Synonymes : Ariskanin A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H15NO6

Molecular weight (g/mol) : 341.300

Num. heavy atoms : 25

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.170

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 94.540

Plasma TPSA : 90.580

Lipophilicity

Log P_o/w (iLOGP) : 2.870

Log P_o/w (XLOGP3) : 4.050

Log P_o/w (WLOGP) : 3.710

Log P_o/w (MLOGP) : 2.090

Log P_o/w (SILICOS-IT) : 1.840

Consensus Log P_o/w : 2.910

Water Solubility

Log S (ESOL) : -4.590

Solubility : 8.73E-03 mg/ml; 2.56E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.660

Solubility : 7.54E-04 mg/ml; 2.21E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.430

Solubility : 1.28E-03 mg/ml; 3.74E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.496

BBB permeant : -0.838

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 : No

Log Kp (skin permeation) : -2.732

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Aristolochic acids and derivatives

Parent Level 1 : Aristolochic acids and derivatives