Compound information
- Natural Products
- ZC1824574
- Molecular Formula
- C9H7BrINO
- Molecular Weight
- 350.875573944 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromo-4-iodo-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrINO/c1-2-9(13)12-8-4-3-6(11)5-7(8)10/h2-5H,1H2,(H,12,13)
- InChI Key
- IZWSAKCTIDHSMG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(I)cc1Br
- Source
- ZINC000300933939
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.705 |
| LogS | -4.574 | LogD | 3.088 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.289 | Pgp substrate | 0.065 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.889 | Caco-2 | -4.574 |
| MDCK | -4.497 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 93.903 |
| VD | 0.316 | Fu | 1.68 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.444 | CYP2C19 substrate | 0.789 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.09 |
| CYP2C9 substrate | 0.46 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.329 | CL | 2.462 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.394 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.948 |
| Eye Irritation | 0.873 | Respiratory Toxicity | 0.164 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.515 | IGC50 | 4.166 |
| LC50FM | 5.22 | LC50DM | 6.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.141 | NR-AR-LBD | 0.368 |
| NR-AhR | 0.702 | NR-Aromatase | 0.069 |
| NR-ER | 0.433 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.887 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.524 |
| SR-MMP | 0.257 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.