Compound information
- Natural Products
- ZC298630
- Molecular Formula
- C13H17ClN2O
- Molecular Weight
- 252.102940844 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzylpiperazin-1-yl)-2-chloro-ethanone
- InChI
- InChI=1S/C13H17ClN2O/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h1-5H,6-11H2
- InChI Key
- LIOGCDLRYPBMGH-UHFFFAOYSA-N
- SMILES
- O=C(CCl)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019229902
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 1.286 |
| LogS | -2.01 | LogD | 1.139 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.397 |
| HIA | 0.964 | F20 % | 0.939 |
| F30 % | 0.781 | Caco-2 | -4.597 |
| MDCK | -4.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 63.484 |
| VD | 1.855 | Fu | 0.272 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.912 | CYP2B6 substrate | 0.84 |
| CYP2C19 inhibitor | 0.843 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.587 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.095 | CYP2D6 inhibitor | 0.73 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.432 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.933 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.689 | CL | 7.933 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.156 | Rat Oral Acute Toxicity | 0.816 |
| FDAMDD | 0.346 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.719 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.496 | IGC50 | 2.703 |
| LC50FM | 2.995 | LC50DM | 3.952 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.54 |
| NR-AhR | 0.061 | NR-Aromatase | 0.015 |
| NR-ER | 0.286 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.608 |
| SR-MMP | 0.007 | SR-p53 | 0.322 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.