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Sulfisoxazole

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sulfisoxazole
IUPAC Name: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
Molecular Formula: C11H13N3O3S
SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N
Inchi: 1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
Inchi Key: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Cas No: 127-69-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 5344
Zinc: ZINC96006009
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 267.30
Mass (g/mol) 267.068
Molar Refractivity 67.95
Net Charge -1
HBD 2
HBA 4
Rt Bonds 3
Rings 2
TPSA 106.60
Hetero Atoms 7
Heavy Atoms 18
Aromatic Heavy Atoms 11
Melting Point (°C) 194
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 1.674
iLOGP 1.42
XLOGP3 1.01
WLOGP 2.57
MLOGP 0.55
ESOL Log S -2.39
ESOL Solubility (mg/ml) 1.09
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.84
Ali Solubility (mg/ml) 0.39
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.15
Silicos-IT Solubility (mg/ml) 0.02
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) -7.21
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.976
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.108
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