Compound information
- Natural Products
- ZC396931
- Molecular Formula
- C12H12N4O
- Molecular Weight
- 228.101111004 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(1H-1,2,4-triazol-3-yl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C12H12N4O/c1-2-11(17)13-7-9-3-5-10(6-4-9)12-14-8-15-16-12/h2-6,8H,1,7H2,(H,13,17)(H,14,15,16)
- InChI Key
- MBWLVVHZMRLBRS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(-c2nc[nH]n2)cc1
- Source
- ZINC001875368370
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 1.269 |
| LogS | -3.175 | LogD | 1.083 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.663 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.469 | Caco-2 | -4.783 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.876 | PPB | 78.887 |
| VD | 0.409 | Fu | 0.275 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.582 |
| CYP2C19 inhibitor | 0.26 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.04 |
| CYP2C9 substrate | 0.508 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.703 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.792 | CL | 7.083 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.792 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.242 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.916 | Respiratory Toxicity | 0.175 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.005 | IGC50 | 2.778 |
| LC50FM | 3.545 | LC50DM | 4.862 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.024 | NR-Aromatase | 0.045 |
| NR-ER | 0.287 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.745 | SR-ARE | 0.393 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.073 |
| SR-MMP | 0.015 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.