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Bifenazate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bifenazate
IUPAC Name: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate
Molecular Formula: C17H20N2O3
SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC
Inchi: 1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
Inchi Key: VHLKTXFWDRXILV-UHFFFAOYSA-N
Cas No: 149877-41-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 176879
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 300.35
Mass (g/mol) 300.147
Molar Refractivity 86.57
Net Charge
HBD 2
HBA 3
Rt Bonds 7
Rings
TPSA 59.59
Hetero Atoms
Heavy Atoms 22
Aromatic Heavy Atoms 12
Melting Point (°C) 122
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 7.5
Vapor Density (Air =1)
Fraction Csp3 0.24
LogP
iLOGP 3.09
XLOGP3 4.22
WLOGP 3.63
MLOGP 3.09
ESOL Log S -4.30
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.18
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.65
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.843
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.879
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 1
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0