Compound information
- Natural Products
- ZC1082946
- Molecular Formula
- C10H10BrNO
- Molecular Weight
- 238.99457604 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromo-4-methyl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C10H10BrNO/c1-3-10(13)12-9-5-4-7(2)6-8(9)11/h3-6H,1H2,2H3,(H,12,13)
- InChI Key
- KUFUZRUUFFEQDG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C)cc1Br
- Source
- ZINC000036882785
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 | 3.03 |
| LogS | -3.503 | LogD | 3.145 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.2 | Pgp substrate | 0.133 |
| HIA | 0.956 | F20 % | 0.99 |
| F30 % | 0.832 | Caco-2 | -4.509 |
| MDCK | -4.505 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 96.826 |
| VD | 0.744 | Fu | 1.282 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.676 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 0.808 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.863 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.435 | CL | 6.374 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.1 |
| FDAMDD | 0.266 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.958 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.034 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.034 | IGC50 | 3.681 |
| LC50FM | 4.698 | LC50DM | 5.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.548 | NR-Aromatase | 0.078 |
| NR-ER | 0.359 | NR-ER-LBD | 0.384 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.709 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.377 |
| SR-MMP | 0.157 | SR-p53 | 0.702 |
Similar covalent drugs
No similar covalent drugs found for this compound.