Compound information
- Natural Products
- ZC396324
- Molecular Formula
- C12H12N4O
- Molecular Weight
- 228.101111004 g/mol
- Structure
-
- IUPAC Name
- N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C12H12N4O/c1-3-12(17)13-10-6-4-5-9(7-10)11-8-16(2)15-14-11/h3-8H,1H2,2H3,(H,13,17)
- InChI Key
- ITRHYKBCFIQMII-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(-c2cn(C)nn2)c1
- Source
- ZINC001120461090
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 1.724 |
| LogS | -2.929 | LogD | 1.935 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.008 |
| HIA | 0.96 | F20 % | 0.978 |
| F30 % | 0.548 | Caco-2 | -4.627 |
| MDCK | -4.966 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.82 | PPB | 82.2 |
| VD | 0.596 | Fu | 1.034 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.831 |
| CYP2A6 substrate | 0.645 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.264 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.087 |
| CYP2C9 substrate | 0.143 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.801 | CYP2E1 substrate | 0.56 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.921 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.581 | CL | 9.626 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.28 | Rat Oral Acute Toxicity | 0.247 |
| FDAMDD | 0.46 | Skin Sensitization | 0.926 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.765 | Respiratory Toxicity | 0.353 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.522 | IGC50 | 2.966 |
| LC50FM | 3.851 | LC50DM | 3.054 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.237 | NR-Aromatase | 0.029 |
| NR-ER | 0.432 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.635 | SR-HSE | 0.079 |
| SR-MMP | 0.027 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.