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4,5-Epoxy-(E)-dec-2-enal

Odors

Receptor Interaction

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

General Information

Common Name: 4,5-Epoxy-(E)-dec-2-enal
IUPAC Name: (E)-3-[(2S,3R)-3-pentyloxiran-2-yl]prop-2-enal
Molecular Formula: C10H16O2
SMILES: CCCCCC1C(O1)C=CC=O
Inchi: 1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10+/m1/s1
Inchi Key: HIOMEXREAUSUBP-NVETZNIKSA-N
Cas No: 188590-62-7

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 6427068
Zinc: ZINC13433327
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 168.115
Molar Refractivity 48.88
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 1
TPSA 29.60
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 92.00 @ 5.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.089
iLOGP 2.49
XLOGP3 2.04
WLOGP 2.09
MLOGP 1.27
ESOL Log S -1.77
ESOL Solubility (mg/ml) 2.84
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.86
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.75
Silicos-IT Solubility (mg/ml) 3.01
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.722
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.488
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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