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(E)-Non-2-enoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (E)-Non-2-enoic acid
IUPAC Name: (E)-non-2-enoic acid
Molecular Formula: C8H7Br
SMILES: CCCCCCC=CC(=O)O
Inchi: 1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+
Inchi Key: ADLXTJMPCFOTOO-BQYQJAHWSA-N
Cas No: 3760-11-0

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 5312586
Zinc: ZINC1664874
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 183.05
Mass (g/mol) 156.115
Molar Refractivity 44.40
Net Charge -1
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 173.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.598
iLOGP 2.29
XLOGP3 3.13
WLOGP 2.94
MLOGP 3.32
ESOL Log S -3.37
ESOL Solubility (mg/ml) 0.077
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.80
Ali Solubility (mg/ml) 0.29
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.34
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.764
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.956
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0