Compound information
- Natural Products
- ZC1096908
- Molecular Formula
- C16H20N6O
- Molecular Weight
- 312.16985926 g/mol
- Structure
-
- IUPAC Name
- N-(6-methyl-2-pyridyl)-4-(pyridazin-3-ylamino)piperidine-1-carboxamide
- InChI
- InChI=1S/C16H20N6O/c1-12-4-2-5-14(18-12)20-16(23)22-10-7-13(8-11-22)19-15-6-3-9-17-21-15/h2-6,9,13H,7-8,10-11H2,1H3,(H,19,21)(H,18,20,23)
- InChI Key
- RRZKNDQZWJDYRE-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCC(Nc3cccnn3)CC2)n1
- Source
- ZINC000124921567
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.04 Å2 | LogP | 1.692 |
| LogS | -2.729 | LogD | 1.933 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.937 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.254 | Caco-2 | -4.92 |
| MDCK | -5.177 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.754 | PPB | 66.148 |
| VD | 0.853 | Fu | 0.352 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.213 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.597 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.139 |
| CYP2C9 substrate | 0.138 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.701 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.443 | CL | 5.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.373 | Hepatotoxicity | 0.747 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.446 |
| FDAMDD | 0.607 | Skin Sensitization | 0.37 |
| Carcinogenicity | 0.367 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.906 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.378 | IGC50 | 2.049 |
| LC50FM | -2.361 | LC50DM | -2.346 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.724 | NR-Aromatase | 0.098 |
| NR-ER | 0.45 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.341 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.628 | SR-HSE | 0.287 |
| SR-MMP | 0.094 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.