Compound information
- Natural Products
- ZC1194079
- Molecular Formula
- C15H25N3O2
- Molecular Weight
- 279.19467704 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C15H25N3O2/c1-12-9-16-18(10-12)11-13-5-7-17(8-6-13)14(19)20-15(2,3)4/h9-10,13H,5-8,11H2,1-4H3
- InChI Key
- YMPQSLZUBUVEKD-UHFFFAOYSA-N
- SMILES
- Cc1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000047218720
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.36 Å2 | LogP | 2.7 |
| LogS | -2.236 | LogD | 3.33 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.011 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.968 | Caco-2 | -4.486 |
| MDCK | -4.938 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 67.7 |
| VD | 1.218 | Fu | 0.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.489 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.74 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.56 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.355 | CL | 8.015 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.643 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.727 | Rat Oral Acute Toxicity | 0.136 |
| FDAMDD | 0.077 | Skin Sensitization | 0.853 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.19 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.169 | IGC50 | 2.994 |
| LC50FM | 3.17 | LC50DM | 3.09 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.348 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.026 | NR-Aromatase | 0.185 |
| NR-ER | 0.201 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.673 |
| SR-ATAD5 | 0.255 | SR-HSE | 0.197 |
| SR-MMP | 0.03 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.