Compound information
- Natural Products
- ZC1104419
- Molecular Formula
- C17H21N5O
- Molecular Weight
- 311.174610292 g/mol
- Structure
-
- IUPAC Name
- 4-(6-methylpyridazin-3-yl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H21N5O/c1-13-5-3-4-6-15(13)18-17(23)22-11-9-21(10-12-22)16-8-7-14(2)19-20-16/h3-8H,9-12H2,1-2H3,(H,18,23)
- InChI Key
- QPZRHHBYPRZRIN-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)nn1
- Source
- ZINC000065363935
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.919 |
| LogS | -3.229 | LogD | 2.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.187 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.581 |
| MDCK | -5.035 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 92.197 |
| VD | 0.712 | Fu | 1.172 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.157 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.25 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.314 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.66 |
| CYP3A4 inhibitor | 0.321 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.54 | CL | 2.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.677 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.74 |
| FDAMDD | 0.382 | Skin Sensitization | 0.386 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.244 | IGC50 | 2.528 |
| LC50FM | -2.368 | LC50DM | -6.461 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.297 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.75 | NR-Aromatase | 0.025 |
| NR-ER | 0.5 | NR-ER-LBD | 0.244 |
| NR-PPAR-gamma | 0.234 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.581 | SR-HSE | 0.068 |
| SR-MMP | 0.014 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.