Compound information
- Natural Products
- ZC1085294
- Molecular Formula
- C9H8BrNO
- Molecular Weight
- 224.978925976 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8BrNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2-6H,1H2,(H,11,12)
- InChI Key
- SQBJWIXWJHGHDP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1Br
- Source
- ZINC000034101521
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 2.402 |
| LogS | -3.034 | LogD | 2.516 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.12 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.824 | Caco-2 | -4.531 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 85.895 |
| VD | 0.4 | Fu | 0.987 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.535 |
| CYP2C19 inhibitor | 0.382 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.495 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.691 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 6.539 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.136 |
| FDAMDD | 0.208 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.989 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.841 | IGC50 | 3.343 |
| LC50FM | 4.342 | LC50DM | 4.878 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.375 | NR-Aromatase | 0.068 |
| NR-ER | 0.383 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.764 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.571 | SR-HSE | 0.29 |
| SR-MMP | 0.12 | SR-p53 | 0.657 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.