Compound information
- Natural Products
- ZC856244
- Molecular Formula
- C16H21ClN2O3
- Molecular Weight
- 324.124070212 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[[(2-chloroacetyl)amino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C16H21ClN2O3/c17-10-15(20)18-11-13-6-8-19(9-7-13)16(21)22-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,18,20)
- InChI Key
- ABBJWSHDFLGTHE-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000079392627
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 | 2.2 |
| LogS | -2.974 | LogD | 2.375 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.027 |
| HIA | 0.966 | F20 % | 0.97 |
| F30 % | 0.26 | Caco-2 | -4.596 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.496 | PPB | 75.152 |
| VD | 0.847 | Fu | 0.67 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.854 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.601 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.801 | CYP2C19 substrate | 0.675 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.845 |
| CYP2C9 substrate | 0.119 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.248 | CYP2E1 substrate | 0.247 |
| CYP3A4 inhibitor | 0.562 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.764 | CL | 5.562 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.37 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.911 | Rat Oral Acute Toxicity | 0.204 |
| FDAMDD | 0.401 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.385 | Respiratory Toxicity | 0.896 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.544 | IGC50 | 3.47 |
| LC50FM | 3.465 | LC50DM | 5.567 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.004 | NR-Aromatase | 0.028 |
| NR-ER | 0.217 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.346 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.783 |
| SR-MMP | 0.008 | SR-p53 | 0.744 |
Similar covalent drugs
No similar covalent drugs found for this compound.