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Fluoroacetate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Fluoroacetate
IUPAC Name: 2-fluoroacetate
Molecular Formula: C2H3FO2
SMILES: C(C(=O)[O-])F
Inchi: 1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1
Inchi Key: QEWYKACRFQMRMB-UHFFFAOYSA-M
Cas No: 513-62-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5236
Zinc: ZINC4658594
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 77.03
Mass (g/mol) 77.004
Molar Refractivity 11.61
Net Charge -1
HBD
HBA 3
Rt Bonds 1
Rings
TPSA 40.13
Hetero Atoms 3
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 35.2
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.041
iLOGP 0.45
XLOGP3 0.17
WLOGP -0.87
MLOGP -0.22
ESOL Log S -0.36
ESOL Solubility (mg/ml) 33.7
ESOL Solubility (mol/l) 0.438
ESOL Class: esol_class Very soluble
Ali Log S -0.57
Ali Solubility (mg/ml) 20.7
Ali Solubility (mol/l) 0.27
Ali Class Very soluble
Silicos-IT LogSw 0.19
Silicos-IT Solubility (mg/ml) 118
Silicos-IT Solubility (mol/l) 1.53
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.65
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.198
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.285
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