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Bromomethane

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Bromomethane
IUPAC Name: bromomethane
Molecular Formula: CH3Br
SMILES: CBr
Inchi: 1S/CH3Br/c1-2/h1H3
Inchi Key: GZUXJHMPEANEGY-UHFFFAOYSA-N
Cas No: 74-83-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6323
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.94
Mass (g/mol) 93.942
Molar Refractivity 14.79
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C) -93.7
Boiling Point (°C@760.00mm Hg) 3.5
Vapor Pressure (mmHg@25.00 °C) 1620
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.19
iLOGP 1.40
XLOGP3 0.99
WLOGP 1.01
MLOGP 1.11
ESOL Log S -1.05
ESOL Solubility (mg/ml) 8.42
ESOL Solubility (mol/l) 0.089
ESOL Class: esol_class Very soluble
Ali Log S -0.58
Ali Solubility (mg/ml) 25.1
Ali Solubility (mol/l) 0.26
Ali Class Very soluble
Silicos-IT LogSw -1.03
Silicos-IT Solubility (mg/ml) 8.84
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.083
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.51
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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