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2-Ethylbutyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Ethylbutyl acetate
IUPAC Name: 2-ethylbutyl acetate
Molecular Formula: C8H16O2
SMILES: CCC(CC)COC(=O)C
Inchi: 1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3
Inchi Key: HQLKZWRSOHTERR-UHFFFAOYSA-N
Cas No: 10031-87-5

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: 61448
Zinc: ZINC409361
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 144.115
Molar Refractivity 41.86
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -100
Boiling Point (°C@760.00mm Hg) 161.00 to 163.00
Vapor Pressure (mmHg@25.00 °C) 2.16
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.986
iLOGP 2.52
XLOGP3 2.55
WLOGP 1.99
MLOGP 1.96
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.41
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.75
Ali Solubility (mg/ml) 0.26
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.97
Silicos-IT Solubility (mg/ml) 1.55
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.303
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.057
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