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2-Pentenoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Pentenoic acid
IUPAC Name: (E)-pent-2-enoic acid
Molecular Formula: C17H28O2
SMILES: CCC=CC(=O)O
Inchi: 1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
Inchi Key: YIYBQIKDCADOSF-ONEGZZNKSA-N
Cas No: 13991-37-2

Functional Group

Acid
Alkene

Drug Likeness

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

Cross References

PubChem: 638122
Zinc: ZINC1634091 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 264.40
Mass (g/mol) 100.052
Molar Refractivity 83.70
Net Charge -1
HBD
HBA 2
Rt Bonds 9
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 9.00 to 11.00
Boiling Point (°C@760.00mm Hg) 197.00 to 199.00
Vapor Pressure (mmHg@25.00 °C) 0.107
Vapor Density (Air =1) 3.4
Fraction Csp3 0.59
LogP 1.037
iLOGP 3.80
XLOGP3 5.90
WLOGP 4.97
MLOGP 4.14
ESOL Log S -4.60
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.23
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.80
Silicos-IT Solubility (mg/ml) 0.04
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) -3.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.722
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.573
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