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Sulfamethazine sodium

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 sodium
IUPAC Name: sodium;(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
Molecular Formula: C12H13N4NaO2S
SMILES: CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)N)C.[Na+]
Inchi: 1S/C12H13N4O2S.Na/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;/q-1;+1
Inchi Key:
Cas No: 1981-58-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 13456556
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 300.31
Mass (g/mol) 300.066
Molar Refractivity 73.06
Net Charge
HBD 1
HBA 5
Rt Bonds 3
Rings
TPSA 94.32
Hetero Atoms
Heavy Atoms 20
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 0.17
LogP
iLOGP -11.37
XLOGP3 0.28
WLOGP 3.16
MLOGP 1.19
ESOL Log S -2.12
ESOL Solubility (mg/ml) 2.26
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.82
Ali Solubility (mg/ml) 4.52
Ali Solubility (mol/l) 0.02
Ali Class Very 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 1
Log Kp (cm/s) -7.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.739
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.126
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