Compound information
- Natural Products
- ZC739758
- Molecular Formula
- C9H10BrNO
- Molecular Weight
- 226.99457604 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-(p-tolyl)acetamide
- InChI
- InChI=1S/C9H10BrNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
- InChI Key
- PJQGCAMZLLGJBY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CBr)cc1
- Source
- ZINC000001555553
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.181 |
| LogS | -2.943 | LogD | 2.235 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.36 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.966 | Caco-2 | -4.721 |
| MDCK | -4.44 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 73.91 |
| VD | 1.047 | Fu | 0.444 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.534 |
| CYP2C19 inhibitor | 0.744 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.29 |
| CYP2C9 substrate | 0.84 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.762 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.725 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.541 | CL | 11.429 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.358 | Rat Oral Acute Toxicity | 0.818 |
| FDAMDD | 0.127 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.469 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.656 | IGC50 | 4.174 |
| LC50FM | 4.486 | LC50DM | 5.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.151 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.886 | NR-Aromatase | 0.05 |
| NR-ER | 0.531 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.746 | SR-ARE | 0.723 |
| SR-ATAD5 | 0.673 | SR-HSE | 0.394 |
| SR-MMP | 0.169 | SR-p53 | 0.716 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.