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(Decyloxy)acetaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Decyloxy)acetaldehyde
IUPAC Name: 2-decoxyacetaldehyde
Molecular Formula: C12H24O2
SMILES: CCCCCCCCCCOCC=O
Inchi: 1S/C12H24O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h10H,2-9,11-12H2,1H3
Inchi Key: SWBGVIRRFYDZBQ-UHFFFAOYSA-N
Cas No: 72894-07-6

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 166341
Zinc: ZINC100312367
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.32
Mass (g/mol) 200.178
Molar Refractivity 61.08
Net Charge
HBD
HBA 2
Rt Bonds 11
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 254.00 to 256.00
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 3.343
iLOGP 2.94
XLOGP3 4.11
WLOGP 3.34
MLOGP 2.34
ESOL Log S -2.95
ESOL Solubility (mg/ml) 0.227
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.37
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.01
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.915
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.739
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