Compound information
- Natural Products
- ZC2319577
- Molecular Formula
- C16H13IN2O2
- Molecular Weight
- 392.002175656 g/mol
- Structure
-
- IUPAC Name
- 2-iodo-N-[2-(prop-2-enoylamino)phenyl]benzamide
- InChI
- InChI=1S/C16H13IN2O2/c1-2-15(20)18-13-9-5-6-10-14(13)19-16(21)11-7-3-4-8-12(11)17/h2-10H,1H2,(H,18,20)(H,19,21)
- InChI Key
- MLDQHFIQSQPIGN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1NC(=O)c1ccccc1I
- Source
- ZINC001875303303
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 3.303 |
| LogS | -5.163 | LogD | 3.232 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.024 |
| HIA | 0.967 | F20 % | 0.996 |
| F30 % | 0.808 | Caco-2 | -4.644 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.914 | PPB | 91.519 |
| VD | 0.386 | Fu | 1.841 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.532 |
| CYP2C19 inhibitor | 0.659 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.219 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.4 | CYP2E1 substrate | 0.554 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.54 | CL | 0.422 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.783 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.172 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.142 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.611 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.436 | IGC50 | 4.496 |
| LC50FM | 5.728 | LC50DM | 4.846 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.947 | NR-Aromatase | 0.121 |
| NR-ER | 0.648 | NR-ER-LBD | 0.601 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.941 |
| SR-ATAD5 | 0.772 | SR-HSE | 0.641 |
| SR-MMP | 0.871 | SR-p53 | 0.886 |
Similar covalent drugs
No similar covalent drugs found for this compound.