Compound information
- Natural Products
- ZC264444
- Molecular Formula
- C9H7ClFNO2
- Molecular Weight
- 215.014934364 g/mol
- Structure
-
- IUPAC Name
- N-(2-chloroacetyl)-4-fluoro-benzamide
- InChI
- InChI=1S/C9H7ClFNO2/c10-5-8(13)12-9(14)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13,14)
- InChI Key
- KNZOYBWLXURYGS-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NC(=O)c1ccc(F)cc1
- Source
- ZINC000036258758
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 | 46.17 Å2 | LogP | 1.355 |
| LogS | -2.48 | LogD | 1.253 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.491 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.823 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 63.097 |
| VD | 0.752 | Fu | 0.53 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.105 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.162 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.361 | CYP2E1 substrate | 0.577 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 5.383 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.806 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.584 |
| FDAMDD | 0.05 | Skin Sensitization | 0.917 |
| Carcinogenicity | 0.311 | Eye Corrosion | 0.912 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.496 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.465 | IGC50 | 3.269 |
| LC50FM | 3.828 | LC50DM | 3.414 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.531 |
| NR-AhR | 0.059 | NR-Aromatase | 0.063 |
| NR-ER | 0.274 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.97 |
| SR-ATAD5 | 0.839 | SR-HSE | 0.662 |
| SR-MMP | 0.038 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.