Compound information
- Natural Products
- ZC782993
- Molecular Formula
- C13H16Cl2N2O
- Molecular Weight
- 286.063968492 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzylpiperazin-1-yl)-2,2-dichloro-ethanone
- InChI
- InChI=1S/C13H16Cl2N2O/c14-12(15)13(18)17-8-6-16(7-9-17)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
- InChI Key
- RWMOOKHKAKFYGK-UHFFFAOYSA-N
- SMILES
- O=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000038147890
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 2.065 |
| LogS | -2.292 | LogD | 1.727 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.96 | Caco-2 | -4.568 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 82.483 |
| VD | 2.293 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.927 | CYP2B6 substrate | 0.839 |
| CYP2C19 inhibitor | 0.876 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.098 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.659 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 7.819 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.261 | Hepatotoxicity | 0.711 |
| Mutagenicity | 0.907 | Rat Oral Acute Toxicity | 0.622 |
| FDAMDD | 0.236 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.524 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.549 | IGC50 | 2.652 |
| LC50FM | 3.414 | LC50DM | 1.244 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.505 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.14 | NR-Aromatase | 0.022 |
| NR-ER | 0.298 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.464 | SR-HSE | 0.122 |
| SR-MMP | 0.008 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.