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2-Undecenal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: 2-Undecenal
IUPAC Name: (E)-undec-2-enal
Molecular Formula: C11H20O
SMILES: CCCCCCCCC=CC=O
Inchi: 1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+
Inchi Key: PANBRUWVURLWGY-MDZDMXLPSA-N
Cas No: 53448-07-0

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5283356
Zinc: ZINC1849946
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.28
Mass (g/mol) 168.151
Molar Refractivity 54.72
Net Charge
HBD
HBA 1
Rt Bonds 8
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 94.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.03
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 3.492
iLOGP 2.80
XLOGP3 3.60
WLOGP 3.49
MLOGP 2.88
ESOL Log S -2.62
ESOL Solubility (mg/ml) 0.401
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.65
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.13
Silicos-IT Solubility (mg/ml) 0.12
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) -4.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.011
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.484
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0