Compound information
- Natural Products
- ZC1164920
- Molecular Formula
- C14H19ClN2O2
- Molecular Weight
- 282.113505528 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C14H19ClN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3
- InChI Key
- QRBOXOHKMGEZEA-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000019634123
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 3.082 |
| LogS | -2.934 | LogD | 3.233 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.594 | Pgp substrate | 0.023 |
| HIA | 0.967 | F20 % | 0.987 |
| F30 % | 0.875 | Caco-2 | -4.428 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 82.511 |
| VD | 1.947 | Fu | 0.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.337 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.884 | CYP2B6 substrate | 0.829 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.428 |
| CYP2C9 substrate | 0.879 | CYP2D6 inhibitor | 0.981 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.625 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.267 | CL | 5.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.946 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.76 |
| FDAMDD | 0.093 | Skin Sensitization | 0.136 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.706 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.714 | IGC50 | 3.29 |
| LC50FM | 3.504 | LC50DM | 0.18 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.491 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.063 | NR-Aromatase | 0.018 |
| NR-ER | 0.298 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.119 | SR-ARE | 0.678 |
| SR-ATAD5 | 0.276 | SR-HSE | 0.13 |
| SR-MMP | 0.008 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.