Compound information
- Natural Products
- ZC800887
- Molecular Formula
- C13H21N3O2
- Molecular Weight
- 251.163376912 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-pyrazol-1-ylpiperidine-1-carboxylate
- InChI
- InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)15-9-5-11(6-10-15)16-8-4-7-14-16/h4,7-8,11H,5-6,9-10H2,1-3H3
- InChI Key
- KHHRPZUMRVYLNP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(n2cccn2)CC1
- Source
- ZINC000108648692
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.36 Å2 | LogP | 2.188 |
| LogS | -1.741 | LogD | 2.617 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.64 | Pgp substrate | 0.016 |
| HIA | 0.96 | F20 % | 0.975 |
| F30 % | 0.953 | Caco-2 | -4.485 |
| MDCK | -4.869 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 46.642 |
| VD | 0.992 | Fu | 0.193 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.419 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.492 | CYP2C9 inhibitor | 0.184 |
| CYP2C9 substrate | 0.838 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.616 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.354 | CL | 6.52 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.124 |
| FDAMDD | 0.367 | Skin Sensitization | 0.13 |
| Carcinogenicity | 0.878 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.085 | Respiratory Toxicity | 0.766 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.811 | IGC50 | 2.279 |
| LC50FM | 2.546 | LC50DM | 2.701 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.106 | NR-Aromatase | 0.03 |
| NR-ER | 0.209 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.726 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.141 |
| SR-MMP | 0.01 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.