Compound information
- Natural Products
- ZC367602
- Molecular Formula
- C15H22N4O3
- Molecular Weight
- 306.169190564 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methylpyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
- InChI
- InChI=1S/C15H22N4O3/c1-12-10-16-19(11-12)15(13(20)21)4-8-18(9-5-15)14(22)17-6-2-3-7-17/h10-11H,2-9H2,1H3,(H,20,21)
- InChI Key
- HLBFIKTZJVBZGI-UHFFFAOYSA-N
- SMILES
- Cc1cnn(C2(C(=O)O)CCN(C(=O)N3CCCC3)CC2)c1
- Source
- ZINC000072422573
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.67 Å2 | LogP | -0.691 |
| LogS | -1.593 | LogD | -0.259 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.013 |
| HIA | 0.968 | F20 % | 0.516 |
| F30 % | 0.158 | Caco-2 | -4.975 |
| MDCK | -5.946 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 65.866 |
| VD | 0.642 | Fu | 0.246 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.439 |
| CYP2A6 substrate | 0.509 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.494 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.874 | CYP2E1 substrate | 0.876 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.448 | CL | 1.603 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.347 |
| Mutagenicity | 0.177 | Rat Oral Acute Toxicity | 0.822 |
| FDAMDD | 0.62 | Skin Sensitization | 0.131 |
| Carcinogenicity | 0.14 | Eye Corrosion | 0.037 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.316 | IGC50 | 1.449 |
| LC50FM | -8.116 | LC50DM | -3.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.078 | NR-Aromatase | 0.017 |
| NR-ER | 0.349 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.205 | SR-HSE | 0.072 |
| SR-MMP | 0.013 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.