Compound information
- Natural Products
- ZC880747
- Molecular Formula
- C15H23N3O4
- Molecular Weight
- 309.168856216 g/mol
- Structure
-
- IUPAC Name
- 1-tert-butoxycarbonyl-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
- InChI
- InChI=1S/C15H23N3O4/c1-11-9-16-18(10-11)15(12(19)20)5-7-17(8-6-15)13(21)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,19,20)
- InChI Key
- RPJMPQWCCCAKTM-UHFFFAOYSA-N
- SMILES
- Cc1cnn(C2(C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000072233700
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.66 Å2 | LogP | 0.558 |
| LogS | -1.296 | LogD | 1.346 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.962 |
| F30 % | 0.969 | Caco-2 | -5.093 |
| MDCK | -5.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.701 | PPB | 71.377 |
| VD | 0.606 | Fu | 0.639 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.35 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.432 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.632 | CYP2E1 substrate | 0.483 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.949 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 1.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.748 | Rat Oral Acute Toxicity | 0.438 |
| FDAMDD | 0.19 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.3 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.231 | IGC50 | 1.473 |
| LC50FM | 1.792 | LC50DM | 2.863 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.043 | NR-Aromatase | 0.021 |
| NR-ER | 0.247 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.257 | SR-ARE | 0.147 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.045 |
| SR-MMP | 0.014 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.