Compound information
- Natural Products
- ZC855667
- Molecular Formula
- C16H21ClN2O3
- Molecular Weight
- 324.124070212 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[[1-(2-chloroacetyl)-4-piperidyl]methyl]carbamate
- InChI
- InChI=1S/C16H21ClN2O3/c17-10-15(20)19-8-6-13(7-9-19)11-18-16(21)22-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,18,21)
- InChI Key
- YYRSSTJBAFNOQO-UHFFFAOYSA-N
- SMILES
- O=C(NCC1CCN(C(=O)CCl)CC1)OCc1ccccc1
- Source
- ZINC000079411793
Warheads
- Halohydrocarbon
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 2.073 |
| LogS | -2.81 | LogD | 2.208 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.343 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.024 | Caco-2 | -4.845 |
| MDCK | -4.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.687 | PPB | 65.503 |
| VD | 0.872 | Fu | 0.544 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.886 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.904 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.727 |
| CYP2C9 substrate | 0.086 | CYP2D6 inhibitor | 0.189 |
| CYP2D6 substrate | 0.319 | CYP2E1 substrate | 0.225 |
| CYP3A4 inhibitor | 0.477 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.798 | CL | 4.714 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.274 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.446 | Rat Oral Acute Toxicity | 0.182 |
| FDAMDD | 0.406 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.156 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.604 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.411 | IGC50 | 3.3 |
| LC50FM | 3.521 | LC50DM | 5.827 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.453 |
| NR-AhR | 0.003 | NR-Aromatase | 0.027 |
| NR-ER | 0.233 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.265 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.813 | SR-HSE | 0.698 |
| SR-MMP | 0.008 | SR-p53 | 0.766 |
Similar covalent drugs
No similar covalent drugs found for this compound.