Compound information
- Natural Products
- ZC831722
- Molecular Formula
- C9H8INO
- Molecular Weight
- 272.965061876 g/mol
- Structure
-
- IUPAC Name
- N-(2-iodophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8INO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2-6H,1H2,(H,11,12)
- InChI Key
- WGONRGJHWHNBCW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1I
- Source
- ZINC000035160168
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 | 2.745 |
| LogS | -3.613 | LogD | 2.697 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.378 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.811 | Caco-2 | -4.455 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 93.115 |
| VD | 0.406 | Fu | 1.223 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.178 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.499 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.701 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.555 | CL | 5.632 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.284 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.104 |
| FDAMDD | 0.18 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.928 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.126 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.969 | IGC50 | 3.667 |
| LC50FM | 4.473 | LC50DM | 4.713 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.117 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.386 | NR-Aromatase | 0.064 |
| NR-ER | 0.392 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.788 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.528 | SR-HSE | 0.2 |
| SR-MMP | 0.075 | SR-p53 | 0.772 |
Similar covalent drugs
No similar covalent drugs found for this compound.