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Isobutyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 0.64 ul/l; 

General Information

Common Name: Isobutyl acetate
IUPAC Name: 2-methylpropyl acetate
Molecular Formula: C6H12O2
SMILES: CC(C)COC(=O)C
Inchi: 1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Inchi Key: GJRQTCIYDGXPES-UHFFFAOYSA-N
Cas No: 110-19-0

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: 8038
Zinc: ZINC388187
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.16
Mass (g/mol) 116.084
Molar Refractivity 32.24
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -99.00 to -98.00
Boiling Point (°C@760.00mm Hg) 116.5
Vapor Pressure (mmHg@25.00 °C) 17.8
Vapor Density (Air =1) 4
Fraction Csp3 0.83
LogP 1.206
iLOGP 2.12
XLOGP3 1.78
WLOGP 1.21
MLOGP 1.27
ESOL Log S -1.48
ESOL Solubility (mg/ml) 3.81
ESOL Solubility (mol/l) 0.033
ESOL Class: esol_class Very soluble
Ali Log S -1.95
Ali Solubility (mg/ml) 1.3
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.13
Silicos-IT Solubility (mg/ml) 8.61
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.74
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.572
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.837
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