Compound information
- Natural Products
- ZC2204502
- Molecular Formula
- C19H20Cl2N2O
- Molecular Weight
- 362.09526862 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-[(R)-(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-/m1/s1
- InChI Key
- LIYHXSPBTDRCRV-LJQANCHMSA-N
- SMILES
- O=C(CCl)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
- Source
- ZINC000206305346
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 | 3.195 |
| LogS | -3.652 | LogD | 3.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.096 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.967 | Caco-2 | -4.738 |
| MDCK | -4.484 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 95.059 |
| VD | 3.595 | Fu | 1.068 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.966 | CYP1A2 substrate | 0.823 |
| CYP2A6 substrate | 0.916 | CYP2B6 substrate | 0.821 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.667 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.913 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.574 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 7.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.93 | Hepatotoxicity | 0.455 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.822 |
| FDAMDD | 0.638 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.189 |
| Eye Irritation | 0.276 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.02 | IGC50 | 3.514 |
| LC50FM | 1.428 | LC50DM | 3.902 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.453 |
| NR-AhR | 0.229 | NR-Aromatase | 0.023 |
| NR-ER | 0.296 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.417 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.732 | SR-HSE | 0.676 |
| SR-MMP | 0.015 | SR-p53 | 0.657 |
Similar covalent drugs
No similar covalent drugs found for this compound.