Compound information
- Natural Products
- ZC2711755
- Molecular Formula
- C21H24Cl2N4O
- Molecular Weight
- 418.132716748 g/mol
- Structure
-
- IUPAC Name
- bis[4-(2-chlorophenyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C21H24Cl2N4O/c22-17-5-1-3-7-19(17)24-9-13-26(14-10-24)21(28)27-15-11-25(12-16-27)20-8-4-2-6-18(20)23/h1-8H,9-16H2
- InChI Key
- RMNBQDNIIADKIH-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(c2ccccc2Cl)CC1)N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000003426303
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 30.03 Å2 | LogP | 4.296 |
| LogS | -4.701 | LogD | 4.036 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.367 | Pgp substrate | 0.285 |
| HIA | 0.972 | F20 % | 0.991 |
| F30 % | 0.537 | Caco-2 | -4.536 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.473 |
| VD | 2.003 | Fu | 1.819 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.371 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.515 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.982 |
| CYP2C9 substrate | 0.957 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.848 |
| CYP3A4 inhibitor | 0.54 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.575 | CL | 3.393 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.982 |
| FDAMDD | 0.676 | Skin Sensitization | 0.108 |
| Carcinogenicity | 0.634 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.094 | Respiratory Toxicity | 0.611 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.746 | IGC50 | 3.675 |
| LC50FM | -9.053 | LC50DM | -9.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.705 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.645 | NR-Aromatase | 0.047 |
| NR-ER | 0.444 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.443 |
| SR-MMP | 0.057 | SR-p53 | 0.307 |
Similar covalent drugs
No similar covalent drugs found for this compound.