Compound information
- Natural Products
- ZC457314
- Molecular Formula
- C16H14N4O2
- Molecular Weight
- 294.111675688 g/mol
- Structure
-
- IUPAC Name
- N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H14N4O2/c1-2-15(21)17-13-7-5-6-12(10-13)11-20-16(22)19-9-4-3-8-14(19)18-20/h2-10H,1,11H2,(H,17,21)
- InChI Key
- YSPJREMPJDMUKH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1
- Source
- ZINC001346082503
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.4 Å2 | LogP | 2.051 |
| LogS | -3.444 | LogD | 2.237 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.064 |
| HIA | 0.972 | F20 % | 0.833 |
| F30 % | 0.508 | Caco-2 | -4.605 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 92.689 |
| VD | 0.621 | Fu | 1.11 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.698 | CYP1A2 substrate | 0.851 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.524 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.609 |
| CYP2C9 substrate | 0.49 | CYP2D6 inhibitor | 0.141 |
| CYP2D6 substrate | 0.694 | CYP2E1 substrate | 0.789 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.878 | CL | 8.993 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.787 | Rat Oral Acute Toxicity | 0.148 |
| FDAMDD | 0.435 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.622 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.896 | IGC50 | 2.938 |
| LC50FM | 4.316 | LC50DM | 2.763 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.363 | NR-Aromatase | 0.023 |
| NR-ER | 0.249 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.721 | SR-ARE | 0.747 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.132 |
| SR-MMP | 0.019 | SR-p53 | 0.29 |
Similar covalent drugs
No similar covalent drugs found for this compound.