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Iodomethane

Odors

Receptor Interaction

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

General Information

Common Name: Iodomethane
IUPAC Name: iodomethane
Molecular Formula: CH3I
SMILES: CI
Inchi: 1S/CH3I/c1-2/h1H3
Inchi Key: INQOMBQAUSQDDS-UHFFFAOYSA-N
Cas No: 74-88-4

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 6328
Zinc: ZINC72399963
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.94
Mass (g/mol) 141.928
Molar Refractivity 19.88
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C) -66.5
Boiling Point (°C@760.00mm Hg) 42.50 
Vapor Pressure (mmHg@25.00 °C) 405
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.051
iLOGP 1.37
XLOGP3 1.51
WLOGP 1.05
MLOGP 1.36
ESOL Log S -1.67
ESOL Solubility (mg/ml) 3.03
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -1.12
Ali Solubility (mg/ml) 10.8
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.19
Silicos-IT Solubility (mg/ml) 9.14
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.234
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.891
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