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3-Hexenoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Hexenoic acid
IUPAC Name: (E)-hex-3-enoic acid
Molecular Formula: C7H12O2
SMILES: CCC=CCC(=O)O
Inchi: 1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
Inchi Key: XXHDAWYDNSXJQM-ONEGZZNKSA-N
Cas No: 1577-18-0

Functional Group

Acid
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5282708
Zinc: ZINC1634093
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 114.068
Molar Refractivity 37.06
Net Charge -1
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 11.00 to 12.00
Boiling Point (°C@760.00mm Hg) 81.00 to 92.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.083
Vapor Density (Air =1) >1
Fraction Csp3 0.57
LogP 1.427
iLOGP 1.81
XLOGP3 2.13
WLOGP 1.82
MLOGP 1.52
ESOL Log S -1.71
ESOL Solubility (mg/ml) 2.48
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -2.54
Ali Solubility (mg/ml) 0.37
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.91
Silicos-IT Solubility (mg/ml) 15.9
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.57
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.782
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.23
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