Compound information
- Natural Products
- ZC291987
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-benzylpiperazine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O2/c1-2-18-14(17)16-10-8-15(9-11-16)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
- InChI Key
- OQCRIYCWRKAOMZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000023379474
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 2.268 |
| LogS | -2.089 | LogD | 2.39 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.023 |
| HIA | 0.966 | F20 % | 0.954 |
| F30 % | 0.774 | Caco-2 | -4.406 |
| MDCK | -4.495 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.954 | PPB | 63.426 |
| VD | 1.606 | Fu | 0.32 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.832 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.567 | CYP2C9 inhibitor | 0.215 |
| CYP2C9 substrate | 0.385 | CYP2D6 inhibitor | 0.662 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.7 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.614 | CL | 5.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.864 | Hepatotoxicity | 0.243 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.687 |
| FDAMDD | 0.129 | Skin Sensitization | 0.564 |
| Carcinogenicity | 0.098 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.086 | Respiratory Toxicity | 0.849 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.344 | IGC50 | 3.097 |
| LC50FM | 3.198 | LC50DM | 0.067 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.528 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.023 | NR-Aromatase | 0.017 |
| NR-ER | 0.293 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.115 | SR-ARE | 0.271 |
| SR-ATAD5 | 0.275 | SR-HSE | 0.13 |
| SR-MMP | 0.007 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.