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Methacrolein

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: Methacrolein
IUPAC Name: 2-methylprop-2-enal
Molecular Formula: C4H6O
SMILES: CC(=C)C=O
Inchi: 1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
Inchi Key: STNJBCKSHOAVAJ-UHFFFAOYSA-N
Cas No: 78-85-3

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 6562
Zinc: ZINC1586526
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 70.09
Mass (g/mol) 70.042
Molar Refractivity 21.07
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -81
Boiling Point (°C@760.00mm Hg) 68.4
Vapor Pressure (mmHg@25.00 °C) 155
Vapor Density (Air =1) 2.4
Fraction Csp3 0.25
LogP 0.761
iLOGP 1.25
XLOGP3 0.69
WLOGP 0.76
MLOGP 0.49
ESOL Log S -0.64
ESOL Solubility (mg/ml) 15.9
ESOL Solubility (mol/l) 0.227
ESOL Class: esol_class Very soluble
Ali Log S -0.63
Ali Solubility (mg/ml) 16.6
Ali Solubility (mol/l) 0.24
Ali Class Very soluble
Silicos-IT LogSw -0.52
Silicos-IT Solubility (mg/ml) 21.3
Silicos-IT Solubility (mol/l) 0.3
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.353
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.863
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