Compound information
- Natural Products
- ZC327828
- Molecular Formula
- C15H19N3O2
- Molecular Weight
- 273.147726848 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[1-(cyanomethyl)-4-piperidyl]carbamate
- InChI
- InChI=1S/C15H19N3O2/c16-8-11-18-9-6-14(7-10-18)17-15(19)20-12-13-4-2-1-3-5-13/h1-5,14H,6-7,9-12H2,(H,17,19)
- InChI Key
- MKNKHTVSKXGFPR-UHFFFAOYSA-N
- SMILES
- N#CCN1CCC(NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000069870408
Warheads
- Nitrile
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.36 Å2 | LogP | 1.912 |
| LogS | -2.624 | LogD | 1.682 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.996 |
| HIA | 0.089 | F20 % | 0.0 |
| F30 % | 0.001 | Caco-2 | -4.803 |
| MDCK | -4.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 57.677 |
| VD | 1.397 | Fu | 0.368 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.906 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.092 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.088 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.172 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.69 | CL | 5.824 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.626 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.306 |
| FDAMDD | 0.465 | Skin Sensitization | 0.846 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.407 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.096 | IGC50 | 2.672 |
| LC50FM | 3.0 | LC50DM | 4.49 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.003 | NR-Aromatase | 0.016 |
| NR-ER | 0.294 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.181 |
| SR-ATAD5 | 0.256 | SR-HSE | 0.134 |
| SR-MMP | 0.007 | SR-p53 | 0.043 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.