Compound information
- Natural Products
- ZC827456
- Molecular Formula
- C9H9Br2NO
- Molecular Weight
- 304.905088108 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-[(4-bromophenyl)methyl]acetamide
- InChI
- InChI=1S/C9H9Br2NO/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)
- InChI Key
- XNQHQAIQNUYJGI-UHFFFAOYSA-N
- SMILES
- O=C(CBr)NCc1ccc(Br)cc1
- Source
- ZINC000082506084
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.232 |
| LogS | -3.303 | LogD | 2.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.138 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.957 | Caco-2 | -4.501 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 94.226 |
| VD | 0.721 | Fu | 0.535 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.618 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.832 | CYP2C9 inhibitor | 0.242 |
| CYP2C9 substrate | 0.364 | CYP2D6 inhibitor | 0.166 |
| CYP2D6 substrate | 0.512 | CYP2E1 substrate | 0.345 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 0.488 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.542 | CL | 8.076 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.11 | Rat Oral Acute Toxicity | 0.58 |
| FDAMDD | 0.388 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.922 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 5.751 |
| LC50FM | 4.584 | LC50DM | 6.116 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.028 | NR-Aromatase | 0.037 |
| NR-ER | 0.197 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.572 | SR-HSE | 0.224 |
| SR-MMP | 0.01 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.