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Ethyl butyryl lactate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl butyryl lactate
IUPAC Name: (1-ethoxy-1-oxopropan-2-yl) butanoate
Molecular Formula: C9H16O4
SMILES: CCCC(=O)OC(C)C(=O)OCC
Inchi: 1S/C9H16O4/c1-4-6-8(10)13-7(3)9(11)12-5-2/h7H,4-6H2,1-3H3
Inchi Key: RBNOGZRVVHLYKT-UHFFFAOYSA-N
Cas No: 71662-27-6

Functional Group

Esters
Ethers
Ketones

Drug Likeness

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

Cross References

PubChem: 9815474
Zinc: ZINC38633035
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 188.22
Mass (g/mol) 188.105
Molar Refractivity 47.95
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 208.00 
Vapor Pressure (mmHg@25.00 °C) 0.052
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 1.281
iLOGP 2.72
XLOGP3 1.63
WLOGP 1.28
MLOGP 1.25
ESOL Log S -1.57
ESOL Solubility (mg/ml) 5.04
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -2.35
Ali Solubility (mg/ml) 0.85
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 3.89
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.515
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.045
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