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Sulfamethazine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sulfamethazine
IUPAC Name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
Molecular Formula: C12H14N4O2S
SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
Inchi: 1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
Inchi Key: ASWVTGNCAZCNNR-UHFFFAOYSA-N
Cas No: 57-68-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 5327
Zinc: ZINC57494
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 278.33
Mass (g/mol) 278.084
Molar Refractivity 73.48
Net Charge -1
HBD 2
HBA 4
Rt Bonds 3
Rings 2
TPSA 106.35
Hetero Atoms 7
Heavy Atoms 19
Aromatic Heavy Atoms 12
Melting Point (°C) 198.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.476
iLOGP 1.62
XLOGP3 0.28
WLOGP 2.37
MLOGP 0.38
ESOL Log S -2.01
ESOL Solubility (mg/ml) 2.71
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 2.34
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -4.56
Silicos-IT Solubility (mg/ml) 0.01
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) -7.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.964
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.786
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0