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2,3-Epoxyheptanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2,3-Epoxyheptanal
IUPAC Name: 3-butyloxirane-2-carbaldehyde
Molecular Formula: C7H12O2
SMILES: CCCCC1C(O1)C=O
Inchi: 1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3
Inchi Key: JSGLRFSEKUNPRD-UHFFFAOYSA-N
Cas No: 58936-30-4

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 19876973
Zinc: ZINC33951640
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 34.93
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 29.60
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 60.00 @ 9.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.822
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.143
iLOGP 1.76
XLOGP3 1.28
WLOGP 1.14
MLOGP 0.42
ESOL Log S -1.18
ESOL Solubility (mg/ml) 8.53
ESOL Solubility (mol/l) 0.067
ESOL Class: esol_class Very soluble
Ali Log S -1.50
Ali Solubility (mg/ml) 4.04
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.22
Silicos-IT Solubility (mg/ml) 7.71
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.553
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.742
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