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Methsuximide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methsuximide
IUPAC Name: 1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
Molecular Formula: C12H13NO2
SMILES: CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2
Inchi: 1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
Inchi Key: AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Cas No: 77-41-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 6476
Zinc: ZINC14257
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 203.24
Mass (g/mol) 203.095
Molar Refractivity 60.42
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 2
TPSA 37.38
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 52.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.333
iLOGP 1.94
XLOGP3 1.20
WLOGP 0.95
MLOGP 1.91
ESOL Log S -2.09
ESOL Solubility (mg/ml) 1.67
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.58
Ali Solubility (mg/ml) 5.33
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -3.39
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.691
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.966
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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