Compound information
- Natural Products
- ZC1814382
- Molecular Formula
- C9H7BrINO
- Molecular Weight
- 350.875573944 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromo-2-iodo-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrINO/c1-2-8(13)12-7-5-3-4-6(10)9(7)11/h2-5H,1H2,(H,12,13)
- InChI Key
- NULWAXIQLVSKEE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Br)c1I
- Source
- ZINC002325787090
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 | 3.205 |
| LogS | -3.59 | LogD | 3.244 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.224 | Pgp substrate | 0.207 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.837 | Caco-2 | -4.781 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.472 | PPB | 96.7 |
| VD | 0.361 | Fu | 0.903 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.131 |
| CYP2C9 substrate | 0.735 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.689 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.904 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.628 | CL | 4.974 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.156 |
| FDAMDD | 0.279 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.938 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.252 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.183 | IGC50 | 4.379 |
| LC50FM | 5.274 | LC50DM | 5.704 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.585 | NR-Aromatase | 0.061 |
| NR-ER | 0.371 | NR-ER-LBD | 0.468 |
| NR-PPAR-gamma | 0.789 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.532 | SR-HSE | 0.377 |
| SR-MMP | 0.099 | SR-p53 | 0.739 |
Similar covalent drugs
No similar covalent drugs found for this compound.