Compound information
- Natural Products
- ZC1159109
- Molecular Formula
- C14H23N3O2
- Molecular Weight
- 265.179026976 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-methylpyrazol-1-yl)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H23N3O2/c1-11-9-15-17(10-11)12-5-7-16(8-6-12)13(18)19-14(2,3)4/h9-10,12H,5-8H2,1-4H3
- InChI Key
- SWJFFPIBOQVDTN-UHFFFAOYSA-N
- SMILES
- Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000143499719
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 2.589 |
| LogS | -2.186 | LogD | 3.216 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.971 | Pgp substrate | 0.007 |
| HIA | 0.964 | F20 % | 0.967 |
| F30 % | 0.954 | Caco-2 | -4.553 |
| MDCK | -4.847 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 55.474 |
| VD | 1.209 | Fu | 0.551 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.468 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.507 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.598 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 7.377 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.424 | Rat Oral Acute Toxicity | 0.147 |
| FDAMDD | 0.271 | Skin Sensitization | 0.394 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.471 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.991 | IGC50 | 2.71 |
| LC50FM | 2.329 | LC50DM | 2.467 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.039 | NR-Aromatase | 0.031 |
| NR-ER | 0.213 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.696 |
| SR-ATAD5 | 0.261 | SR-HSE | 0.089 |
| SR-MMP | 0.011 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.