Compound information
- Natural Products
- ZC1693602
- Molecular Formula
- C16H20N4O
- Molecular Weight
- 284.16371126 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-N-(1-phenylpyrazol-4-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C16H20N4O/c1-13-7-9-19(10-8-13)16(21)18-14-11-17-20(12-14)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,18,21)
- InChI Key
- DUFHVZYHIZUPKP-UHFFFAOYSA-N
- SMILES
- CC1CCN(C(=O)Nc2cnn(-c3ccccc3)c2)CC1
- Source
- ZINC000072295096
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 3.202 |
| LogS | -3.469 | LogD | 3.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.058 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.86 | Caco-2 | -4.812 |
| MDCK | -5.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.179 | PPB | 92.283 |
| VD | 0.896 | Fu | 1.055 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.618 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.687 |
| CYP2C9 substrate | 0.176 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.861 | CYP2E1 substrate | 0.679 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.385 | CL | 7.021 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.705 | Hepatotoxicity | 0.746 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.378 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.358 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.129 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.445 | IGC50 | 3.543 |
| LC50FM | 0.837 | LC50DM | 0.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.76 | NR-Aromatase | 0.393 |
| NR-ER | 0.63 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.415 | SR-ARE | 0.657 |
| SR-ATAD5 | 0.643 | SR-HSE | 0.148 |
| SR-MMP | 0.73 | SR-p53 | 0.235 |
Similar covalent drugs
No similar covalent drugs found for this compound.