Compound information
- Natural Products
- ZC892381
- Molecular Formula
- C17H25N3O3
- Molecular Weight
- 319.18959166 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (2S)-2-(2-pyridylmethylcarbamoyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-11-7-5-9-14(20)15(21)19-12-13-8-4-6-10-18-13/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1
- InChI Key
- NWZNWBBNMLEPJF-AWEZNQCLSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NCc1ccccn1
- Source
- ZINC000067125705
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.53 Å2 | LogP | 1.994 |
| LogS | -2.175 | LogD | 2.5 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.916 | Pgp substrate | 0.255 |
| HIA | 0.873 | F20 % | 0.893 |
| F30 % | 0.793 | Caco-2 | -4.663 |
| MDCK | -5.02 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.264 | PPB | 52.969 |
| VD | 0.758 | Fu | 0.516 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.713 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.082 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.841 | CYP2E1 substrate | 0.554 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.664 | CL | 8.366 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.92 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.295 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.058 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.075 | IGC50 | 2.093 |
| LC50FM | 2.388 | LC50DM | 3.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.235 | NR-AR-LBD | 0.15 |
| NR-AhR | 0.014 | NR-Aromatase | 0.038 |
| NR-ER | 0.212 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.399 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.139 |
| SR-MMP | 0.03 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.