Compound information
- Natural Products
- ZC1135815
- Molecular Formula
- C13H16Cl2N2O
- Molecular Weight
- 286.063968492 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]ethanone
- InChI
- InChI=1S/C13H16Cl2N2O/c1-10-2-3-11(15)8-12(10)16-4-6-17(7-5-16)13(18)9-14/h2-3,8H,4-7,9H2,1H3
- InChI Key
- BMXOSIYZHNHTFW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)CCl)CC1
- Source
- ZINC000005614596
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 2.935 |
| LogS | -3.537 | LogD | 2.767 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.299 | Pgp substrate | 0.044 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.7 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.818 | PPB | 95.476 |
| VD | 0.614 | Fu | 0.841 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.766 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.84 | CYP2D6 inhibitor | 0.147 |
| CYP2D6 substrate | 0.792 | CYP2E1 substrate | 0.776 |
| CYP3A4 inhibitor | 0.34 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.535 | CL | 3.861 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.518 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.326 | Rat Oral Acute Toxicity | 0.639 |
| FDAMDD | 0.371 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.742 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.531 | Respiratory Toxicity | 0.907 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.853 | IGC50 | 3.876 |
| LC50FM | 3.004 | LC50DM | 3.406 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.682 |
| NR-AhR | 0.602 | NR-Aromatase | 0.032 |
| NR-ER | 0.319 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.468 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.744 |
| SR-MMP | 0.006 | SR-p53 | 0.808 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.