Compound information
- Natural Products
- ZC256481
- Molecular Formula
- C9H7ClFNOS
- Molecular Weight
- 230.992090744 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-fluorobenzenecarbothioyl)acetamide
- InChI
- InChI=1S/C9H7ClFNOS/c10-5-8(13)12-9(14)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13,14)
- InChI Key
- QQTSOLPVHMAJDX-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NC(=S)c1ccc(F)cc1
- Source
- ZINC000091695926
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.07 |
| LogS | -2.699 | LogD | 2.233 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.28 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.972 | Caco-2 | -4.642 |
| MDCK | -4.773 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 60.121 |
| VD | 1.402 | Fu | 0.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.243 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.175 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.363 | CYP2E1 substrate | 0.585 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.435 | CL | 6.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.092 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.34 | Rat Oral Acute Toxicity | 0.881 |
| FDAMDD | 0.129 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.459 | Eye Corrosion | 0.226 |
| Eye Irritation | 0.881 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.875 | IGC50 | 4.138 |
| LC50FM | 4.332 | LC50DM | 4.054 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.737 |
| NR-AhR | 0.522 | NR-Aromatase | 0.766 |
| NR-ER | 0.358 | NR-ER-LBD | 0.691 |
| NR-PPAR-gamma | 0.965 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.881 | SR-HSE | 0.947 |
| SR-MMP | 0.272 | SR-p53 | 0.87 |
Similar covalent drugs
No similar covalent drugs found for this compound.