OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Zonisamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Zonisamide
IUPAC Name: 1,2-benzoxazol-3-ylmethanesulfonamide
Molecular Formula: C8H8N2O3S
SMILES: C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N
Inchi: 1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
Inchi Key: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Cas No: 68291-97-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 5734
Zinc: ZINC4321
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.23
Mass (g/mol) 212.026
Molar Refractivity 50.65
Net Charge
HBD 1
HBA 5
Rt Bonds 2
Rings 2
TPSA 94.57
Hetero Atoms 6
Heavy Atoms 14
Aromatic Heavy Atoms 9
Melting Point (°C) 161-163
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 0.616
iLOGP 0.25
XLOGP3 0.24
WLOGP 1.55
MLOGP -0.46
ESOL Log S -1.65
ESOL Solubility (mg/ml) 4.74
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -1.79
Ali Solubility (mg/ml) 3.47
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.89
Silicos-IT Solubility (mg/ml) 0.27
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.89
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.617
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