Compound information
- Natural Products
- ZC807966
- Molecular Formula
- C10H8BrNO3
- Molecular Weight
- 268.968755216 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-(3-bromoanilino)-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C10H8BrNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)/b5-4-
- InChI Key
- ACABGZCLDYKQMC-PLNGDYQASA-N
- SMILES
- O=C(O)/C=C\C(=O)Nc1cccc(Br)c1
- Source
- ZINC000029764052
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 | 2.335 |
| LogS | -2.663 | LogD | 1.605 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.29 | Pgp substrate | 0.006 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.59 | Caco-2 | -4.954 |
| MDCK | -5.429 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 98.58 |
| VD | 0.404 | Fu | 0.615 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.195 |
| CYP2C9 substrate | 0.133 | CYP2D6 inhibitor | 0.573 |
| CYP2D6 substrate | 0.377 | CYP2E1 substrate | 0.909 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.095 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.805 | CL | 0.857 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.068 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.043 |
| Eye Irritation | 0.915 | Respiratory Toxicity | 0.039 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.149 | IGC50 | 2.832 |
| LC50FM | 3.784 | LC50DM | 3.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.028 | NR-Aromatase | 0.03 |
| NR-ER | 0.157 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.746 |
| SR-ATAD5 | 0.271 | SR-HSE | 0.008 |
| SR-MMP | 0.016 | SR-p53 | 0.109 |
Similar covalent drugs
No similar covalent drugs found for this compound.