Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Acridinecarboxylic acid

Pubchem CID : 3041556

Molecular formula: C14H9NO2

Molecular weight : 223.230

Canonical SMILES : C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)C(=O)O

Synonymes : 2-Acridinecarboxylic acid|54328-73-3|acridine-2-carboxylic acid|Acridine-3-carboxylic acid|BRN 0173258|4-22-00-01323 (Beilstein Handbook Reference)|SCHEMBL7565802|DTXSID30202696

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H9NO2

Molecular weight (g/mol) : 223.230

Num. heavy atoms : 17

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 66.210

Plasma TPSA : 50.190

Lipophilicity

Log P_o/w (iLOGP) : 1.770

Log P_o/w (XLOGP3) : 2.740

Log P_o/w (WLOGP) : 3.090

Log P_o/w (MLOGP) : 2.520

Log P_o/w (SILICOS-IT) : 2.860

Consensus Log P_o/w : 2.600

Water Solubility

Log S (ESOL) : -3.490

Solubility : 7.16E-02 mg/ml; 3.21E-04 mol/l

Class : Soluble

Log S (Ali) : -3.450

Solubility : 7.95E-02 mg/ml; 3.56E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.760

Solubility : 3.91E-03 mg/ml; 1.75E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.160

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Quinolines and derivatives

Subclass : Benzoquinolines

Parent Level 1 : Acridines