Compound information
- Natural Products
- ZC1079191
- Molecular Formula
- C8H7BrClNO
- Molecular Weight
- 246.939953624 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromophenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C8H7BrClNO/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
- InChI Key
- FHWXHTWOJWDSAR-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccccc1Br
- Source
- ZINC000003040130
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.973 |
| LogS | -2.769 | LogD | 2.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.337 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.593 |
| MDCK | -4.485 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 79.62 |
| VD | 1.782 | Fu | 0.532 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.483 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.077 |
| CYP2C9 substrate | 0.22 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.254 | CYP2E1 substrate | 0.787 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.922 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.641 | CL | 8.864 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.711 | Rat Oral Acute Toxicity | 0.792 |
| FDAMDD | 0.159 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.049 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.627 | IGC50 | 4.147 |
| LC50FM | 4.118 | LC50DM | 4.607 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.274 | NR-AR-LBD | 0.52 |
| NR-AhR | 0.767 | NR-Aromatase | 0.095 |
| NR-ER | 0.51 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.924 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.853 | SR-HSE | 0.9 |
| SR-MMP | 0.126 | SR-p53 | 0.903 |
Similar covalent drugs
No similar covalent drugs found for this compound.