Compound information
- Natural Products
- ZC472915
- Molecular Formula
- C15H20N2O3
- Molecular Weight
- 276.1473925 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(1-acetyl-4-piperidyl)carbamate
- InChI
- InChI=1S/C15H20N2O3/c1-12(18)17-9-7-14(8-10-17)16-15(19)20-11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,16,19)
- InChI Key
- MCMSZAISEVXLJS-UHFFFAOYSA-N
- SMILES
- CC(=O)N1CCC(NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000074792795
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 1.623 |
| LogS | -2.39 | LogD | 1.476 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.196 | Pgp substrate | 0.075 |
| HIA | 0.919 | F20 % | 0.989 |
| F30 % | 0.094 | Caco-2 | -4.72 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 57.551 |
| VD | 1.428 | Fu | 0.318 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.209 | CYP1A2 substrate | 0.544 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.479 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.655 | CYP2E1 substrate | 0.235 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.945 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.538 | CL | 3.94 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.855 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.227 | Skin Sensitization | 0.076 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.012 | IGC50 | 2.527 |
| LC50FM | 2.33 | LC50DM | 1.619 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.003 | NR-Aromatase | 0.024 |
| NR-ER | 0.248 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.174 |
| SR-ATAD5 | 0.277 | SR-HSE | 0.172 |
| SR-MMP | 0.008 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.