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Ethyl crotonate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl crotonate
IUPAC Name: ethyl (E)-but-2-enoate
Molecular Formula: C15H28O
SMILES: CCOC(=O)C=CC
Inchi: 1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
Inchi Key: ZFDIRQKJPRINOQ-HWKANZROSA-N
Cas No: 10544-63-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 429065
Zinc: ZINC13380320
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 224.38
Mass (g/mol) 114.068
Molar Refractivity 74.43
Net Charge
HBD 1
HBA 1
Rt Bonds 8
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 136.00 to 137.00
Vapor Pressure (mmHg@25.00 °C) 6.866
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 1.126
iLOGP 3.77
XLOGP3 5.77
WLOGP 4.48
MLOGP 3.95
ESOL Log S -4.34
ESOL Solubility (mg/ml) 0.01
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.96
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.07
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) -3.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.351
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.735
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