Compound information
- Natural Products
- ZC847344
- Molecular Formula
- C10H8BrNO3
- Molecular Weight
- 268.968755216 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(2-bromoanilino)-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C10H8BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5+
- InChI Key
- CJHBOIXAXNGQNF-AATRIKPKSA-N
- SMILES
- O=C(O)/C=C/C(=O)Nc1ccccc1Br
- Source
- ZINC000000098648
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.4 Å2 | LogP | 2.082 |
| LogS | -3.207 | LogD | 1.542 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.002 |
| HIA | 0.842 | F20 % | 0.979 |
| F30 % | 0.886 | Caco-2 | -4.7 |
| MDCK | -4.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.043 | PPB | 86.542 |
| VD | 0.282 | Fu | 1.122 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.575 | CYP2B6 substrate | 0.494 |
| CYP2C19 inhibitor | 0.016 | CYP2C19 substrate | 0.41 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 0.089 | CYP2D6 inhibitor | 0.192 |
| CYP2D6 substrate | 0.158 | CYP2E1 substrate | 0.74 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.284 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.857 | CL | 0.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.306 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.049 | Skin Sensitization | 0.655 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.937 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.284 | IGC50 | 2.64 |
| LC50FM | 3.687 | LC50DM | 3.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.295 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.09 | NR-Aromatase | 0.032 |
| NR-ER | 0.347 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.762 | SR-ARE | 0.502 |
| SR-ATAD5 | 0.468 | SR-HSE | 0.087 |
| SR-MMP | 0.024 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.