Compound information
- Natural Products
- ZC780791
- Molecular Formula
- C13H16Cl2N2O
- Molecular Weight
- 286.063968492 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
- InChI
- InChI=1S/C13H16Cl2N2O/c14-9-13(18)17-7-5-16(6-8-17)10-11-1-3-12(15)4-2-11/h1-4H,5-10H2
- InChI Key
- AJZZGIDTBJLUTQ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000020268521
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 | 2.035 |
| LogS | -2.67 | LogD | 1.949 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.373 |
| HIA | 0.966 | F20 % | 0.978 |
| F30 % | 0.885 | Caco-2 | -4.626 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 83.56 |
| VD | 2.364 | Fu | 0.373 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.722 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.893 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.208 | CYP2D6 inhibitor | 0.969 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.402 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.267 | CL | 7.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.956 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.144 | Rat Oral Acute Toxicity | 0.814 |
| FDAMDD | 0.255 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.973 |
| Eye Irritation | 0.288 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.756 | IGC50 | 3.634 |
| LC50FM | 3.339 | LC50DM | 3.363 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.624 |
| NR-AhR | 0.163 | NR-Aromatase | 0.017 |
| NR-ER | 0.302 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.285 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.768 | SR-HSE | 0.696 |
| SR-MMP | 0.008 | SR-p53 | 0.521 |
Similar covalent drugs
No similar covalent drugs found for this compound.