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Nalidixic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Nalidixic acid
IUPAC Name: 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Molecular Formula: C12H12N2O3
SMILES: CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O
Inchi: 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
Inchi Key: MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Cas No: 389-08-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 4421
Zinc: ZINC57421
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.24
Mass (g/mol) 232.085
Molar Refractivity 64.00
Net Charge -1
HBD 1
HBA 4
Rt Bonds 2
Rings 2
TPSA 72.19
Hetero Atoms 5
Heavy Atoms 17
Aromatic Heavy Atoms 10
Melting Point (°C) 229.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.423
iLOGP 1.54
XLOGP3 1.41
WLOGP 1.42
MLOGP 0.83
ESOL Log S -2.47
ESOL Solubility (mg/ml) 0.784
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.53
Ali Solubility (mg/ml) 0.69
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.97
Silicos-IT Solubility (mg/ml) 0.25
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.72
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.57
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.829
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0