Compound information
- Natural Products
- ZC2013845
- Molecular Formula
- C17H15IN2O2
- Molecular Weight
- 406.01782572 g/mol
- Structure
-
- IUPAC Name
- N-(4-iodophenyl)-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C17H15IN2O2/c1-2-16(21)19-11-12-3-5-13(6-4-12)17(22)20-15-9-7-14(18)8-10-15/h2-10H,1,11H2,(H,19,21)(H,20,22)
- InChI Key
- GPSPANWAOPCCTK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)Nc2ccc(I)cc2)cc1
- Source
- ZINC000048302704
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 3.627 |
| LogS | -5.269 | LogD | 3.003 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.775 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.437 | Caco-2 | -5.087 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.599 | PPB | 94.541 |
| VD | 0.257 | Fu | 2.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.809 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.533 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.504 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.273 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.171 |
| CYP2D6 substrate | 0.933 | CYP2E1 substrate | 0.519 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 1.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.854 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.384 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.175 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.433 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.272 | IGC50 | 4.669 |
| LC50FM | 5.358 | LC50DM | 5.646 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.812 | NR-Aromatase | 0.114 |
| NR-ER | 0.74 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.728 | SR-HSE | 0.442 |
| SR-MMP | 0.785 | SR-p53 | 0.834 |
Similar covalent drugs
No similar covalent drugs found for this compound.