Compound information
- Natural Products
- ZC768322
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(1-methyl-4-piperidyl)carbamate
- InChI
- InChI=1S/C14H20N2O2/c1-16-9-7-13(8-10-16)15-14(17)18-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,15,17)
- InChI Key
- JZWANIMWNGQFDH-UHFFFAOYSA-N
- SMILES
- CN1CCC(NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000074861060
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 1.978 |
| LogS | -2.022 | LogD | 1.977 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.707 |
| HIA | 0.949 | F20 % | 0.994 |
| F30 % | 0.132 | Caco-2 | -4.731 |
| MDCK | -4.646 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.752 | PPB | 47.357 |
| VD | 2.136 | Fu | 0.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.13 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.648 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.063 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.684 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.64 | CYP2D6 inhibitor | 0.27 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.22 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.936 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.383 | CL | 6.682 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.697 | Hepatotoxicity | 0.278 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.322 |
| FDAMDD | 0.25 | Skin Sensitization | 0.967 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.303 | IGC50 | 2.85 |
| LC50FM | 3.147 | LC50DM | 2.626 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.003 | NR-Aromatase | 0.021 |
| NR-ER | 0.293 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.161 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.292 | SR-HSE | 0.128 |
| SR-MMP | 0.008 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.