Compound information
- Natural Products
- ZC399726
- Molecular Formula
- C11H10N4O
- Molecular Weight
- 214.08546094 g/mol
- Structure
-
- IUPAC Name
- N-[2-(triazol-2-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H10N4O/c1-2-11(16)14-9-5-3-4-6-10(9)15-12-7-8-13-15/h2-8H,1H2,(H,14,16)
- InChI Key
- UHGNKNZHBDBDON-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1-n1nccn1
- Source
- ZINC001776004959
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.81 Å2 | LogP | 1.79 |
| LogS | -3.237 | LogD | 1.662 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.911 | Caco-2 | -4.35 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 67.375 |
| VD | 0.349 | Fu | 0.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.674 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.395 | CYP2C19 substrate | 0.605 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.404 | CYP2E1 substrate | 0.436 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.919 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.74 | CL | 4.254 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.821 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.485 |
| FDAMDD | 0.092 | Skin Sensitization | 0.94 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.396 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.552 | IGC50 | 2.649 |
| LC50FM | 3.369 | LC50DM | 3.785 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.354 | NR-Aromatase | 0.054 |
| NR-ER | 0.372 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.897 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.144 |
| SR-MMP | 0.032 | SR-p53 | 0.403 |
Similar covalent drugs
No similar covalent drugs found for this compound.