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trans-2,3-Epoxydecanal

Odors

Receptor Interaction

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

General Information

Common Name: trans-2,3-Epoxydecanal
IUPAC Name: (2S,3R)-3-heptyloxirane-2-carbaldehyde
Molecular Formula: C10H18O2
SMILES: CCCCCCCC1C(O1)C=O
Inchi: 1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h8-10H,2-7H2,1H3/t9-,10-/m1/s1
Inchi Key: ZAYNCWQGQVRPDV-NXEZZACHSA-N
Cas No: CAS-5

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: 6429290
Zinc: ZINC100076041
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 170.131
Molar Refractivity 49.36
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 1
TPSA 29.60
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 2.313
iLOGP 2.70
XLOGP3 2.90
WLOGP 2.31
MLOGP 1.38
ESOL Log S -2.26
ESOL Solubility (mg/ml) 0.934
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.18
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.47
Silicos-IT Solubility (mg/ml) 0.58
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.65
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.834
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