Compound information
- Natural Products
- ZC1967616
- Molecular Formula
- C9H7I2NO
- Molecular Weight
- 398.861709844 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-diiodophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7I2NO/c1-2-9(13)12-8-4-6(10)3-7(11)5-8/h2-5H,1H2,(H,12,13)
- InChI Key
- UYJLZWUHRJSWCE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(I)cc(I)c1
- Source
- ZINC000606301096
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 | 4.298 |
| LogS | -5.007 | LogD | 2.588 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.726 | Pgp substrate | 0.319 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.769 | Caco-2 | -4.588 |
| MDCK | -4.475 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 95.418 |
| VD | 0.449 | Fu | 1.768 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.229 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.757 |
| CYP2C9 substrate | 0.09 | CYP2D6 inhibitor | 0.534 |
| CYP2D6 substrate | 0.491 | CYP2E1 substrate | 0.159 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.682 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 1.77 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.127 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.45 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.904 |
| Eye Irritation | 0.781 | Respiratory Toxicity | 0.111 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.56 | IGC50 | 4.636 |
| LC50FM | 5.311 | LC50DM | 6.298 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.66 | NR-Aromatase | 0.068 |
| NR-ER | 0.498 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.894 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.583 | SR-HSE | 0.292 |
| SR-MMP | 0.472 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.