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Methyl methacrylate

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.05 ppm

General Information

Common Name: Methyl methacrylate
IUPAC Name: methyl 2-methylprop-2-enoate
Molecular Formula: C5H8O2
SMILES: CC(=C)C(=O)OC
Inchi: 1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
Inchi Key: VVQNEPGJFQJSBK-UHFFFAOYSA-N
Cas No: 80-62-6

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 6658
Zinc: ZINC1680392
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.052
Molar Refractivity 26.96
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -49.00 to -47.00
Boiling Point (°C@760.00mm Hg) 98.00 to 100.00
Vapor Pressure (mmHg@25.00 °C) 36.889999
Vapor Density (Air =1) 3.5
Fraction Csp3 0.40
LogP 0.736
iLOGP 1.83
XLOGP3 1.38
WLOGP 0.74
MLOGP 0.79
ESOL Log S -1.20
ESOL Solubility (mg/ml) 6.34
ESOL Solubility (mol/l) 0.063
ESOL Class: esol_class Very soluble
Ali Log S -1.54
Ali Solubility (mg/ml) 2.92
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.71
Silicos-IT Solubility (mg/ml) 19.5
Silicos-IT Solubility (mol/l) 0.2
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.429
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.127
Carcinogenicity (Binary) 0
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