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Acetazolamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acetazolamide
IUPAC Name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
Molecular Formula: C4H6N4O3S2
SMILES: CC(=O)NC1=NN=C(S1)S(=O)(=O)N
Inchi: 1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Inchi Key: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Cas No: 59-66-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 1986
Zinc: ZINC3813042
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.25
Mass (g/mol) 221.988
Molar Refractivity 45.22
Net Charge
HBD 2
HBA 6
Rt Bonds 3
Rings 1
TPSA 151.66
Hetero Atoms 9
Heavy Atoms 13
Aromatic Heavy Atoms 5
Melting Point (°C) 260.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP -0.856
iLOGP -0.21
XLOGP3 -0.26
WLOGP 0.03
MLOGP -2.34
ESOL Log S -1.14
ESOL Solubility (mg/ml) 16.1
ESOL Solubility (mol/l) 0.072
ESOL Class: esol_class Very soluble
Ali Log S -2.47
Ali Solubility (mg/ml) 0.76
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.88
Silicos-IT Solubility (mg/ml) 29
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.84
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.58
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.192
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
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