Compound information
- Natural Products
- ZC1152342
- Molecular Formula
- C14H19ClN2O2
- Molecular Weight
- 282.113505528 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(5-chloro-2-methyl-phenyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H19ClN2O2/c1-3-19-14(18)17-8-6-16(7-9-17)13-10-12(15)5-4-11(13)2/h4-5,10H,3,6-9H2,1-2H3
- InChI Key
- WEFBCIHHORMBCE-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000013331719
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 3.834 |
| LogS | -4.189 | LogD | 3.545 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.779 | Pgp substrate | 0.041 |
| HIA | 0.973 | F20 % | 0.992 |
| F30 % | 0.969 | Caco-2 | -4.53 |
| MDCK | -4.634 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.119 | PPB | 95.106 |
| VD | 0.763 | Fu | 1.17 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.758 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.622 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.303 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.854 |
| CYP3A4 inhibitor | 0.25 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.498 | CL | 3.071 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.829 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.474 |
| FDAMDD | 0.2 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.081 | Respiratory Toxicity | 0.202 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.732 | IGC50 | 3.396 |
| LC50FM | 3.534 | LC50DM | 0.087 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.546 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.403 | NR-Aromatase | 0.051 |
| NR-ER | 0.296 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.726 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.117 |
| SR-MMP | 0.006 | SR-p53 | 0.041 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.