Compound information
- Natural Products
- ZC1210816
- Molecular Formula
- C16H19N5O
- Molecular Weight
- 297.158960228 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(3-pyridylamino)piperidine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O/c22-16(20-15-4-2-8-18-12-15)21-9-5-13(6-10-21)19-14-3-1-7-17-11-14/h1-4,7-8,11-13,19H,5-6,9-10H2,(H,20,22)
- InChI Key
- QYGYYFSXRRWWOZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(Nc2cccnc2)CC1
- Source
- ZINC000069571239
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.15 Å2 | LogP | 1.449 |
| LogS | -2.391 | LogD | 1.303 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.799 |
| HIA | 0.941 | F20 % | 0.909 |
| F30 % | 0.209 | Caco-2 | -5.203 |
| MDCK | -5.095 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.356 | PPB | 58.079 |
| VD | 0.891 | Fu | 0.229 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.686 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.471 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.574 | CYP2C9 inhibitor | 0.457 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.536 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.752 |
| CYP3A4 inhibitor | 0.854 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 12.407 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.137 | Hepatotoxicity | 0.79 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.598 |
| FDAMDD | 0.67 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.061 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.849 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.523 | IGC50 | 2.234 |
| LC50FM | -3.6 | LC50DM | -2.35 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.838 | NR-Aromatase | 0.348 |
| NR-ER | 0.452 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.353 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.585 |
| SR-MMP | 0.231 | SR-p53 | 0.214 |
Similar covalent drugs
No similar covalent drugs found for this compound.