Compound information
- Natural Products
- ZC391939
- Molecular Formula
- C13H14N4O
- Molecular Weight
- 242.116761068 g/mol
- Structure
-
- IUPAC Name
- N-[(5-methyl-2-phenyl-triazol-4-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H14N4O/c1-3-13(18)14-9-12-10(2)15-17(16-12)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,14,18)
- InChI Key
- OLVWKESAYNUZMN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1nn(-c2ccccc2)nc1C
- Source
- ZINC001775996966
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.81 Å2 | LogP | 1.876 |
| LogS | -3.089 | LogD | 2.265 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.005 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.915 | Caco-2 | -4.578 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.838 | PPB | 93.272 |
| VD | 0.44 | Fu | 1.007 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.937 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.525 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.577 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.262 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.848 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.56 | CL | 6.313 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.699 | Rat Oral Acute Toxicity | 0.278 |
| FDAMDD | 0.321 | Skin Sensitization | 0.388 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.845 | Respiratory Toxicity | 0.604 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.316 | IGC50 | 3.225 |
| LC50FM | 4.358 | LC50DM | 3.901 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.039 | NR-Aromatase | 0.03 |
| NR-ER | 0.255 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.525 | SR-ARE | 0.423 |
| SR-ATAD5 | 0.54 | SR-HSE | 0.069 |
| SR-MMP | 0.009 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.