Compound information
- Natural Products
- ZC2205770
- Molecular Formula
- C19H20Cl2N2O
- Molecular Weight
- 362.09526862 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethanone
- InChI
- InChI=1S/C19H20Cl2N2O/c20-14-18(24)22-10-12-23(13-11-22)19(15-4-2-1-3-5-15)16-6-8-17(21)9-7-16/h1-9,19H,10-14H2/t19-/m0/s1
- InChI Key
- LIYHXSPBTDRCRV-IBGZPJMESA-N
- SMILES
- O=C(CCl)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
- Source
- ZINC000206304947
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 3.428 |
| LogS | -4.033 | LogD | 3.332 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.145 |
| HIA | 0.969 | F20 % | 0.986 |
| F30 % | 0.941 | Caco-2 | -4.711 |
| MDCK | -4.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.504 | PPB | 95.83 |
| VD | 4.359 | Fu | 1.159 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.873 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.913 | CYP2B6 substrate | 0.817 |
| CYP2C19 inhibitor | 0.801 | CYP2C19 substrate | 0.974 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.838 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.559 |
| CYP3A4 inhibitor | 0.61 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.142 | CL | 8.383 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.867 | Hepatotoxicity | 0.323 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.832 |
| FDAMDD | 0.801 | Skin Sensitization | 0.863 |
| Carcinogenicity | 0.045 | Eye Corrosion | 0.831 |
| Eye Irritation | 0.303 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.17 | IGC50 | 3.441 |
| LC50FM | 1.165 | LC50DM | 4.097 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.482 |
| NR-AhR | 0.235 | NR-Aromatase | 0.027 |
| NR-ER | 0.31 | NR-ER-LBD | 0.506 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.75 | SR-HSE | 0.738 |
| SR-MMP | 0.017 | SR-p53 | 0.751 |
Similar covalent drugs
No similar covalent drugs found for this compound.