Compound information
- Natural Products
- ZC1917015
- Molecular Formula
- C19H20N6O
- Molecular Weight
- 348.16985926 g/mol
- Structure
-
- IUPAC Name
- 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-N-(4-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H20N6O/c26-19(21-16-6-10-20-11-7-16)25-12-8-15(9-13-25)18-22-17(23-24-18)14-4-2-1-3-5-14/h1-7,10-11,15H,8-9,12-13H2,(H,20,21,26)(H,22,23,24)
- InChI Key
- VMCNSSCJPRDYRC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
- Source
- ZINC000058304941
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 86.8 Å2 | LogP | 2.625 |
| LogS | -3.496 | LogD | 2.748 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.847 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.942 | Caco-2 | -5.032 |
| MDCK | -5.237 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.155 | PPB | 93.117 |
| VD | 1.229 | Fu | 0.997 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.957 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.307 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.95 | CYP2C19 substrate | 0.593 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.993 |
| CYP2C9 substrate | 0.072 | CYP2D6 inhibitor | 0.672 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.295 |
| CYP3A4 inhibitor | 0.778 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.522 | CL | 7.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.372 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.197 | Rat Oral Acute Toxicity | 0.363 |
| FDAMDD | 0.499 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.44 | IGC50 | 2.797 |
| LC50FM | -1.024 | LC50DM | -0.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.772 | NR-Aromatase | 0.108 |
| NR-ER | 0.686 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.574 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.142 |
| SR-MMP | 0.122 | SR-p53 | 0.206 |
Similar covalent drugs
No similar covalent drugs found for this compound.