Compound information
- Natural Products
- ZC1137572
- Molecular Formula
- C9H9BrClNO
- Molecular Weight
- 260.955603688 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromo-4-methyl-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C9H9BrClNO/c1-6-2-3-7(4-8(6)10)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- QRGBHDFCJNDFIY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1Br
- Source
- ZINC000002647837
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 2.994 |
| LogS | -3.247 | LogD | 3.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.337 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -5.062 |
| MDCK | -4.473 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 97.554 |
| VD | 1.268 | Fu | 0.612 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.807 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.914 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.329 |
| CYP2C9 substrate | 0.951 | CYP2D6 inhibitor | 0.243 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.49 | CL | 9.848 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.438 | Rat Oral Acute Toxicity | 0.433 |
| FDAMDD | 0.203 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.125 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.104 | IGC50 | 4.407 |
| LC50FM | 4.394 | LC50DM | 5.405 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.55 |
| NR-AhR | 0.914 | NR-Aromatase | 0.105 |
| NR-ER | 0.601 | NR-ER-LBD | 0.576 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.867 | SR-HSE | 0.922 |
| SR-MMP | 0.759 | SR-p53 | 0.91 |
Similar covalent drugs
No similar covalent drugs found for this compound.