Compound information
- Natural Products
- ZC465937
- Molecular Formula
- C14H21N3O4
- Molecular Weight
- 295.153206152 g/mol
- Structure
-
- IUPAC Name
- 1-tert-butoxycarbonyl-4-pyrazol-1-yl-piperidine-4-carboxylic acid
- InChI
- InChI=1S/C14H21N3O4/c1-13(2,3)21-12(20)16-9-5-14(6-10-16,11(18)19)17-8-4-7-15-17/h4,7-8H,5-6,9-10H2,1-3H3,(H,18,19)
- InChI Key
- WPLWDUSUZDMDDB-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(C(=O)O)(n2cccn2)CC1
- Source
- ZINC000036379558
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 0.173 |
| LogS | -0.904 | LogD | 0.751 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.011 |
| HIA | 0.868 | F20 % | 0.955 |
| F30 % | 0.965 | Caco-2 | -5.094 |
| MDCK | -5.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.829 | PPB | 52.93 |
| VD | 0.381 | Fu | 0.294 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.29 |
| CYP2A6 substrate | 0.452 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.038 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.47 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.927 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.639 | CYP2E1 substrate | 0.357 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.852 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 1.631 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.574 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.127 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.202 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.241 | IGC50 | 1.382 |
| LC50FM | 1.965 | LC50DM | 3.529 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.349 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.161 | NR-Aromatase | 0.021 |
| NR-ER | 0.239 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.089 |
| SR-ATAD5 | 0.348 | SR-HSE | 0.06 |
| SR-MMP | 0.014 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.