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Crotonaldehyde

Odors

Receptor Interaction

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

General Information

Common Name: Crotonaldehyde
IUPAC Name: (E)-but-2-enal
Molecular Formula: C9H12O
SMILES: CC=CC=O
Inchi: 1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Inchi Key: MLUCVPSAIODCQM-NSCUHMNNSA-N
Cas No: 123-73-9

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 447466
Zinc: ZINC1686876
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 70.042
Molar Refractivity 42.18
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) -101.00 to -98.00
Boiling Point (°C@760.00mm Hg) 102.20 
Vapor Pressure (mmHg@25.00 °C) 31.438999
Vapor Density (Air =1) 2.41
Fraction Csp3 0.33
LogP 0.761
iLOGP 1.95
XLOGP3 2.44
WLOGP 1.78
MLOGP 2.19
ESOL Log S -2.53
ESOL Solubility (mg/ml) 0.399
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.32
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) -5.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.518
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.777
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