Compound information
- Natural Products
- ZC276393
- Molecular Formula
- C11H10N4O
- Molecular Weight
- 214.08546094 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H10N4O/c1-2-11(16)14-9-3-5-10(6-4-9)15-8-12-7-13-15/h2-8H,1H2,(H,14,16)
- InChI Key
- BVSLNIHSXDJNHH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-n2cncn2)cc1
- Source
- ZINC000037789882
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 | 1.065 |
| LogS | -2.809 | LogD | 1.023 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.8 | Caco-2 | -4.513 |
| MDCK | -4.658 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.884 | PPB | 64.917 |
| VD | 0.34 | Fu | 0.366 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.562 |
| CYP2C19 inhibitor | 0.316 | CYP2C19 substrate | 0.615 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.048 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.364 | CYP2E1 substrate | 0.565 |
| CYP3A4 inhibitor | 0.31 | CYP3A4 substrate | 0.915 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.773 | CL | 9.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.237 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.211 | Rat Oral Acute Toxicity | 0.376 |
| FDAMDD | 0.289 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.528 | Eye Corrosion | 0.046 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.692 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.657 | IGC50 | 2.69 |
| LC50FM | 1.828 | LC50DM | 3.97 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.269 | NR-Aromatase | 0.179 |
| NR-ER | 0.719 | NR-ER-LBD | 0.495 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.169 |
| SR-MMP | 0.086 | SR-p53 | 0.47 |
Similar covalent drugs
No similar covalent drugs found for this compound.