Compound information
- Natural Products
- ZC1086360
- Molecular Formula
- C8H6Cl2FNO
- Molecular Weight
- 220.981047392 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-2-fluoro-acetamide
- InChI
- InChI=1S/C8H6Cl2FNO/c9-6-2-1-5(3-7(6)10)12-8(13)4-11/h1-3H,4H2,(H,12,13)
- InChI Key
- DGKSQWQXAKPIBW-UHFFFAOYSA-N
- SMILES
- O=C(CF)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000216014489
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 13 | Ring Count | 1 |
Heteroatom Count | 5 | Rotatable Bond Count | 2 |
Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 29.1 Å2 | LogP | 2.959 |
LogS | -3.097 | LogD | 2.694 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.956 | Pgp substrate | 0.003 |
HIA | 0.962 | F20 % | 0.992 |
F30 % | 0.978 | Caco-2 | -4.603 |
MDCK | -4.526 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.997 | PPB | 89.798 |
VD | 2.321 | Fu | 1.183 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.799 |
CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.678 |
CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.748 |
CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.394 |
CYP2C9 substrate | 0.972 | CYP2D6 inhibitor | 0.531 |
CYP2D6 substrate | 0.682 | CYP2E1 substrate | 0.89 |
CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.985 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.404 | CL | 11.495 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.204 | Hepatotoxicity | 0.999 |
Mutagenicity | 0.138 | Rat Oral Acute Toxicity | 0.906 |
FDAMDD | 0.387 | Skin Sensitization | 0.995 |
Carcinogenicity | 0.161 | Eye Corrosion | 0.977 |
Eye Irritation | 0.865 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.257 | IGC50 | 4.337 |
LC50FM | 4.461 | LC50DM | 5.089 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.348 | NR-AR-LBD | 0.249 |
NR-AhR | 0.887 | NR-Aromatase | 0.084 |
NR-ER | 0.563 | NR-ER-LBD | 0.42 |
NR-PPAR-gamma | 0.611 | SR-ARE | 0.537 |
SR-ATAD5 | 0.589 | SR-HSE | 0.415 |
SR-MMP | 0.636 | SR-p53 | 0.765 |
Similar covalent drugs
No similar covalent drugs found for this compound.