Compound information
- Natural Products
- ZC1816638
- Molecular Formula
- C9H7BrINO
- Molecular Weight
- 350.875573944 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-2-iodo-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrINO/c1-2-9(13)12-8-4-3-6(10)5-7(8)11/h2-5H,1H2,(H,12,13)
- InChI Key
- FIPMWAUBVMUSON-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Br)cc1I
- Source
- ZINC000005494971
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 | 3.693 |
| LogS | -4.318 | LogD | 3.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.179 | Pgp substrate | 0.736 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.906 | Caco-2 | -4.581 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 94.625 |
| VD | 0.35 | Fu | 1.634 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.966 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.625 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.096 |
| CYP2C9 substrate | 0.253 | CYP2D6 inhibitor | 0.149 |
| CYP2D6 substrate | 0.907 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.933 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.357 | CL | 2.826 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.178 |
| FDAMDD | 0.531 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.876 | Respiratory Toxicity | 0.146 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.438 | IGC50 | 4.214 |
| LC50FM | 5.2 | LC50DM | 6.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.717 | NR-Aromatase | 0.072 |
| NR-ER | 0.384 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.389 |
| SR-MMP | 0.183 | SR-p53 | 0.797 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.