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(Z)-2-Decenal

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: (Z)-2-Decenal
IUPAC Name: (Z)-dec-2-enal
Molecular Formula: C10H10O2
SMILES: CCCCCCCC=CC=O
Inchi: 1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8-
Inchi Key: MMFCJPPRCYDLLZ-HJWRWDBZSA-N
Cas No: 2497-25-8

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5354834
Zinc: ZINC1571216
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 154.136
Molar Refractivity 47.82
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 226.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.067
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 3.102
iLOGP 2.16
XLOGP3 2.54
WLOGP 1.76
MLOGP 2.20
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.455
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.74
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.57
Silicos-IT Solubility (mg/ml) 0.44
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) -5.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.996
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.554
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