Compound information
- Natural Products
- ZC2156529
- Molecular Formula
- C19H20Cl2N2O
- Molecular Weight
- 362.09526862 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzhydrylpiperazin-1-yl)-2,2-dichloro-ethanone
- InChI
- InChI=1S/C19H20Cl2N2O/c20-18(21)19(24)23-13-11-22(12-14-23)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
- InChI Key
- CACAJUQRTFDEJT-UHFFFAOYSA-N
- SMILES
- O=C(C(Cl)Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000001171703
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 | 3.73 |
| LogS | -3.52 | LogD | 3.578 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.001 |
| HIA | 0.975 | F20 % | 0.986 |
| F30 % | 0.84 | Caco-2 | -4.64 |
| MDCK | -4.471 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 95.764 |
| VD | 3.298 | Fu | 0.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.155 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.944 | CYP2B6 substrate | 0.854 |
| CYP2C19 inhibitor | 0.711 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.632 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.384 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.474 |
| CYP3A4 inhibitor | 0.288 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.106 | CL | 6.507 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.62 | Hepatotoxicity | 0.145 |
| Mutagenicity | 0.737 | Rat Oral Acute Toxicity | 0.382 |
| FDAMDD | 0.367 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.033 |
| Eye Irritation | 0.101 | Respiratory Toxicity | 0.804 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.069 | IGC50 | 3.658 |
| LC50FM | 2.892 | LC50DM | 1.941 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.365 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.128 | NR-Aromatase | 0.029 |
| NR-ER | 0.296 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.23 |
| SR-MMP | 0.015 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.