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3-Methyl-2-butenal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Methyl-2-butenal
IUPAC Name: 3-methylbut-2-enal
Molecular Formula: C5H8O
SMILES: CC(=CC=O)C
Inchi: 1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Inchi Key: SEPQTYODOKLVSB-UHFFFAOYSA-N
Cas No: 107-86-8

Functional Group

Aldehydes
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 61020
Zinc: ZINC100006189
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.12
Mass (g/mol) 84.058
Molar Refractivity 25.88
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -20
Boiling Point (°C@760.00mm Hg) 133.00 to 135.00
Vapor Pressure (mmHg@25.00 °C) 8.253
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.151
iLOGP 1.48
XLOGP3 1.17
WLOGP 1.15
MLOGP 0.90
ESOL Log S -1.03
ESOL Solubility (mg/ml) 7.8
ESOL Solubility (mol/l) 0.093
ESOL Class: esol_class Very soluble
Ali Log S -1.12
Ali Solubility (mg/ml) 6.33
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -0.58
Silicos-IT Solubility (mg/ml) 22
Silicos-IT Solubility (mol/l) 0.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.458
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.321
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