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Bromethalin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bromethalin
IUPAC Name: N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
Molecular Formula: C14H7Br3F3N3O4
SMILES: CN(C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2Br)Br)Br
Inchi: 1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
Inchi Key: USMZPYXTVKAYST-UHFFFAOYSA-N
Cas No: 63333-35-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 44465
Zinc: ZINC38141427
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 577.93
Mass (g/mol) 574.794
Molar Refractivity 106.63
Net Charge
HBD
HBA 7
Rt Bonds 5
Rings 2
TPSA 94.88
Hetero Atoms 13
Heavy Atoms 27
Aromatic Heavy Atoms 12
Melting Point (°C) 150-151
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 9.7X10-8
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 6.577
iLOGP 2.65
XLOGP3 6.22
WLOGP 7.73
MLOGP 4.24
ESOL Log S -7.34
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -8.00
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.57
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.41
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.012
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 4.437
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 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0