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2-Pentenal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Pentenal
IUPAC Name: (E)-pent-2-enal
Molecular Formula: C5H8O
SMILES: CCC=CC=O
Inchi: 1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
Inchi Key: DTCCTIQRPGSLPT-ONEGZZNKSA-N
Cas No: 1576-87-0

Functional Group

Aldehydes
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5364752
Zinc: ZINC2031161 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.12
Mass (g/mol) 84.058
Molar Refractivity 25.87
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 16.00 
Boiling Point (°C@760.00mm Hg) 56.00 @ 65.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 11.451
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.151
iLOGP 1.51
XLOGP3 0.98
WLOGP 1.15
MLOGP 0.90
ESOL Log S -0.85
ESOL Solubility (mg/ml) 12
ESOL Solubility (mol/l) 0.142
ESOL Class: esol_class Very soluble
Ali Log S -0.93
Ali Solubility (mg/ml) 9.96
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -0.60
Silicos-IT Solubility (mg/ml) 21.1
Silicos-IT Solubility (mol/l) 0.25
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.661
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.338
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