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Ampiroxicam

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Ampiroxicam
IUPAC Name: ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1?6,2-benzothiazin-4-yl]oxy]ethyl carbonate
Molecular Formula: C20H21N3O7S
SMILES: CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3
Inchi: 1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)
Inchi Key: LSNWBKACGXCGAJ-UHFFFAOYSA-N
Cas No: 99464-64-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 1
Muegge Violations 0

Cross References

PubChem: 2176
Zinc: ZINC597588
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 447.46
Mass (g/mol) 447.11
Molar Refractivity 113.83
Net Charge
HBD 1
HBA 8
Rt Bonds 9
Rings 3
TPSA 132.51
Hetero Atoms 11
Heavy Atoms 31
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.559
iLOGP 2.25
XLOGP3 4.03
WLOGP 3.07
MLOGP 0.36
ESOL Log S -4.85
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.99
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.076
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 3.196
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0