Compound information
- Natural Products
- ZC802107
- Molecular Formula
- C16H22N2O3
- Molecular Weight
- 290.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1-acetyl-4-piperidyl)methyl]carbamate
- InChI
- InChI=1S/C16H22N2O3/c1-13(19)18-9-7-14(8-10-18)11-17-16(20)21-12-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H,17,20)
- InChI Key
- HNSPQUFGWJWVTH-UHFFFAOYSA-N
- SMILES
- CC(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
- Source
- ZINC000069819902
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 1.988 |
| LogS | -2.174 | LogD | 2.165 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.89 | Pgp substrate | 0.014 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.008 | Caco-2 | -4.737 |
| MDCK | -4.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.573 | PPB | 54.698 |
| VD | 0.865 | Fu | 0.452 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.557 | CYP1A2 substrate | 0.594 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.597 | CYP2C19 substrate | 0.666 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.411 |
| CYP2C9 substrate | 0.081 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.606 | CYP2E1 substrate | 0.251 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.921 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.735 | CL | 4.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.734 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.226 | Skin Sensitization | 0.253 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.048 | IGC50 | 2.977 |
| LC50FM | 2.674 | LC50DM | 3.736 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.173 |
| NR-AhR | 0.002 | NR-Aromatase | 0.027 |
| NR-ER | 0.203 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.207 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.153 |
| SR-MMP | 0.007 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.