Compound information
- Natural Products
- ZC799148
- Molecular Formula
- C10H8BrNO3
- Molecular Weight
- 268.968755216 g/mol
- Structure
-
- IUPAC Name
- (E)-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-SNAWJCMRSA-N
- SMILES
- O=C(O)/C=C/C(=O)Nc1cccc(Br)c1
- Source
- ZINC000000097490
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 | 2.635 |
| LogS | -3.237 | LogD | 1.915 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.981 |
| F30 % | 0.843 | Caco-2 | -4.753 |
| MDCK | -5.092 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 97.434 |
| VD | 0.215 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.55 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.597 | CYP2D6 inhibitor | 0.702 |
| CYP2D6 substrate | 0.433 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 0.219 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.85 | CL | 0.499 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.079 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.052 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.392 | IGC50 | 2.98 |
| LC50FM | 3.969 | LC50DM | 3.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.275 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.074 | NR-Aromatase | 0.033 |
| NR-ER | 0.353 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.748 | SR-ARE | 0.615 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.08 |
| SR-MMP | 0.039 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.