Compound information
- Natural Products
- ZC1073662
- Molecular Formula
- C10H10BrNO
- Molecular Weight
- 238.99457604 g/mol
- Structure
-
- IUPAC Name
- (E)-N-(2-bromophenyl)but-2-enamide
- InChI
- InChI=1S/C10H10BrNO/c1-2-5-10(13)12-9-7-4-3-6-8(9)11/h2-7H,1H3,(H,12,13)/b5-2+
- InChI Key
- HPUOLTWVVYKUBT-GORDUTHDSA-N
- SMILES
- C/C=C/C(=O)Nc1ccccc1Br
- Source
- ZINC000000292263
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 2.823 |
| LogS | -3.255 | LogD | 3.018 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.75 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.608 |
| MDCK | -4.525 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.056 | PPB | 91.708 |
| VD | 0.338 | Fu | 0.827 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.08 | CYP2C19 substrate | 0.661 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.382 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.813 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 7.372 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.77 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.164 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.155 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.552 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.663 | IGC50 | 3.405 |
| LC50FM | 4.835 | LC50DM | 4.581 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.077 | NR-Aromatase | 0.063 |
| NR-ER | 0.264 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.52 | SR-ARE | 0.204 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.166 |
| SR-MMP | 0.074 | SR-p53 | 0.096 |
Similar covalent drugs
No similar covalent drugs found for this compound.