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Methiodal sodium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methiodal sodium
IUPAC Name: sodium;iodomethanesulfonate
Molecular Formula: CH2INaO3S
SMILES: C(S(=O)(=O)[O-])I.[Na+]
Inchi: 1S/CH3IO3S.Na/c2-1-6(3,4)5;/h1H2,(H,3,4,5);/q;+1/p-1
Inchi Key: COCJIVDXXCJXND-UHFFFAOYSA-M
Cas No: 126-31-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 23662381
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 243.98
Mass (g/mol) 243.867
Molar Refractivity 28.57
Net Charge
HBD
HBA 3
Rt Bonds 1
Rings
TPSA 65.58
Hetero Atoms
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP -6.51
XLOGP3 -0.14
WLOGP 1.00
MLOGP -0.14
ESOL Log S -1.20
ESOL Solubility (mg/ml) 15.4
ESOL Solubility (mol/l) 0.063
ESOL Class: esol_class Very soluble
Ali Log S -0.78
Ali Solubility (mg/ml) 40.2
Ali Solubility (mol/l) 0.17
Ali Class Very soluble
Silicos-IT LogSw -0.59
Silicos-IT Solubility (mg/ml) 62.3
Silicos-IT Solubility (mol/l) 0.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.292
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.359
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