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Ethyl butylacetylaminopropionate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ethyl butylacetylaminopropionate
IUPAC Name: ethyl 3-[acetyl(butyl)amino]propanoate
Molecular Formula: C11H21NO3
SMILES: CCCCN(CCC(=O)OCC)C(=O)C
Inchi: 1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
Inchi Key: VZRKEAFHFMSHCD-UHFFFAOYSA-N
Cas No: 52304-36-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 104150
Zinc: ZINC2558693
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 215.29
Mass (g/mol) 215.152
Molar Refractivity 59.37
Net Charge
HBD
HBA 3
Rt Bonds 9
Rings
TPSA 46.61
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) < -20
Boiling Point (°C@760.00mm Hg) 314.8
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 1.588
iLOGP 2.87
XLOGP3 1.16
WLOGP 1.59
MLOGP 1.44
ESOL Log S -1.31
ESOL Solubility (mg/ml) 10.5
ESOL Solubility (mol/l) 0.049
ESOL Class: esol_class Very soluble
Ali Log S -1.73
Ali Solubility (mg/ml) 3.97
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.76
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) -6.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.503
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.358
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