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Isobutyl lactate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isobutyl lactate
IUPAC Name: 2-methylpropyl 2-hydroxypropanoate
Molecular Formula: C7H14O3
SMILES: CC(C)COC(=O)C(C)O
Inchi: 1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3
Inchi Key: WBPAQKQBUKYCJS-UHFFFAOYSA-N
Cas No: 585-24-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 92814
Zinc: ZINC391798
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 4
Rings
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 182
Vapor Pressure (mmHg@25.00 °C) 0.513
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 0.566
iLOGP 2.03
XLOGP3 1.19
WLOGP 0.57
MLOGP 0.75
ESOL Log S -1.23
ESOL Solubility (mg/ml) 8.57
ESOL Solubility (mol/l) 0.059
ESOL Class: esol_class Very soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 2.52
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.64
Silicos-IT Solubility (mg/ml) 33.8
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.35
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.744
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.439
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