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2-Ethylbutanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Ethylbutanal
IUPAC Name: 2-ethylbutanal
Molecular Formula: C6H12O
SMILES: CCC(CC)C=O
Inchi: 1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
Inchi Key: UNNGUFMVYQJGTD-UHFFFAOYSA-N
Cas No: 97-96-1

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7359
Zinc: ZINC1866965
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.16
Mass (g/mol) 100.089
Molar Refractivity 31.16
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -89
Boiling Point (°C@760.00mm Hg) 116.00 to 117.00
Vapor Pressure (mmHg@25.00 °C) 16.915
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.621
iLOGP 1.77
XLOGP3 1.48
WLOGP 1.62
MLOGP 1.39
ESOL Log S -1.20
ESOL Solubility (mg/ml) 6.39
ESOL Solubility (mol/l) 0.064
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 3.59
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.38
Silicos-IT Solubility (mg/ml) 4.16
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.698
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.533
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