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

Bentazone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bentazone
IUPAC Name: 2,2-dioxo-3-propan-2-yl-1H-2?6,1,3-benzothiadiazin-4-one
Molecular Formula: C10H12N2O3S
SMILES: CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
Inchi: 1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
Inchi Key: ZOMSMJKLGFBRBS-UHFFFAOYSA-N
Cas No: 25057-89-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 2328
Zinc: ZINC95630288
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 240.28
Mass (g/mol) 240.057
Molar Refractivity 67.35
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings 2
TPSA 74.86
Hetero Atoms 6
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 138
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.207
iLOGP 1.95
XLOGP3 2.34
WLOGP 1.34
MLOGP 0.92
ESOL Log S -3.02
ESOL Solubility (mg/ml) 0.232
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.55
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.70
Silicos-IT Solubility (mg/ml) 0.48
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) -6.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.009
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.714
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
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