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Flazasulfuron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Flazasulfuron
IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea
Molecular Formula: C13H12F3N5O5S
SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
Inchi: 1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
Inchi Key: HWATZEJQIXKWQS-UHFFFAOYSA-N
Cas No: 104040-78-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 93539
Zinc: ZINC6088311 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 407.33
Mass (g/mol) 407.051
Molar Refractivity 83.12
Net Charge -1
HBD 2
HBA 11
Rt Bonds 8
Rings 2
TPSA 140.78
Hetero Atoms 14
Heavy Atoms 27
Aromatic Heavy Atoms 12
Melting Point (°C) 180
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.23
LogP 1.622
iLOGP 1.68
XLOGP3 1.98
WLOGP 3.46
MLOGP -0.27
ESOL Log S -3.41
ESOL Solubility (mg/ml) 0.157
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.56
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.83
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.38
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.172
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.977
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0