Compound information
- Natural Products
- ZC2596121
- Molecular Formula
- C20H21ClN2O3
- Molecular Weight
- 372.124070212 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(4-chlorophenyl)carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C20H21ClN2O3/c21-17-6-8-18(9-7-17)22-19(24)16-10-12-23(13-11-16)20(25)26-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,22,24)
- InChI Key
- UJAGASPFRZUBLS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000091690321
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 3.994 |
| LogS | -5.195 | LogD | 3.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.066 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.74 | Caco-2 | -4.566 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 97.112 |
| VD | 0.78 | Fu | 2.059 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.041 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.684 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.849 | CYP2C9 inhibitor | 0.935 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.659 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.525 |
| CYP3A4 inhibitor | 0.302 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.311 | CL | 3.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.281 | Hepatotoxicity | 0.866 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.165 |
| FDAMDD | 0.323 | Skin Sensitization | 0.091 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.655 | IGC50 | 4.299 |
| LC50FM | 1.951 | LC50DM | 3.832 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.404 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.633 | NR-Aromatase | 0.065 |
| NR-ER | 0.56 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.55 | SR-HSE | 0.458 |
| SR-MMP | 0.408 | SR-p53 | 0.55 |
Similar covalent drugs
No similar covalent drugs found for this compound.