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Butyl lactate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyl lactate
IUPAC Name: butyl 2-hydroxypropanoate
Molecular Formula: C7H14O3
SMILES: CCCCOC(=O)C(C)O
Inchi: 1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
Inchi Key: MRABAEUHTLLEML-UHFFFAOYSA-N
Cas No: 138-22-7

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 8738
Zinc: ZINC1693581
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.18
Mass (g/mol) 146.094
Molar Refractivity 38.21
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -28
Boiling Point (°C@760.00mm Hg) 186
Vapor Pressure (mmHg@25.00 °C) 0.4
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 0.71
iLOGP 2.06
XLOGP3 1.12
WLOGP 0.71
MLOGP 0.75
ESOL Log S -1.12
ESOL Solubility (mg/ml) 11
ESOL Solubility (mol/l) 0.076
ESOL Class: esol_class Very soluble
Ali Log S -1.69
Ali Solubility (mg/ml) 2.98
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.01
Silicos-IT Solubility (mg/ml) 14.3
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.872
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.246
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