PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Wilfordic acid
PCNDIDW0009
Pubchem CID : 163184309
Molecular formula: C11H13NO4

Molecular weight : 223.220

Canonical SMILES : CC(CCC1=C(C=CC=N1)C(=O)O)C(=O)O

Synonymes : Wilfordic acid

Structure
3D structure 2D structure
163184309
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H13NO4
Molecular weight (g/mol) : 223.220
Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.360
Num. rotatable bonds : 5
Num. H-bond acceptors : 5
Num. H-bond donors : 2
Molar Refractivity : 57.160
Plasma TPSA : 87.490

Lipophilicity

Log Po/w (iLOGP) : 1.190
Log Po/w (XLOGP3) : 1.100
Log Po/w (WLOGP) : 1.430
Log Po/w (MLOGP) : -0.490
Log Po/w (SILICOS-IT) : 1.370
Consensus Log Po/w : 0.920

Water Solubility

Log S (ESOL) : -1.860
Solubility : 3.05E+00 mg/ml; 1.37E-02 mol/l
Class : Very soluble
Log S (Ali) : -2.530
Solubility : 6.59E-01 mg/ml; 2.95E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.020
Solubility : 2.11E+00 mg/ml; 9.44E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.495
BBB permeant : -0.371
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

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Pyridines and derivatives
Subclass : Pyridinecarboxylic acids and derivatives
Parent Level 1 : Pyridinecarboxylic acids