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Isobutyl isobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isobutyl isobutyrate
IUPAC Name: 2-methylpropyl 2-methylpropanoate
Molecular Formula: C8H16O2
SMILES: CC(C)COC(=O)C(C)C
Inchi: 1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
Inchi Key: RXGUIWHIADMCFC-UHFFFAOYSA-N
Cas No: 97-85-8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7351
Zinc: ZINC391110
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 144.115
Molar Refractivity 41.85
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -81.00 to -80.00
Boiling Point (°C@760.00mm Hg) 148.6
Vapor Pressure (mmHg@25.00 °C) 4.33
Vapor Density (Air =1) 4.9
Fraction Csp3 0.88
LogP 1.842
iLOGP 2.58
XLOGP3 2.49
WLOGP 1.84
MLOGP 1.96
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.32
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.69
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.60
Silicos-IT Solubility (mg/ml) 3.66
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.813
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.362
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