Compound information
- Natural Products
- ZC1770900
- Molecular Formula
- C15H19Cl2N3O
- Molecular Weight
- 327.090517588 g/mol
- Structure
-
- IUPAC Name
- [4-(2,5-dichlorophenyl)piperazin-1-yl]-pyrrolidin-1-yl-methanone
- InChI
- InChI=1S/C15H19Cl2N3O/c16-12-3-4-13(17)14(11-12)18-7-9-20(10-8-18)15(21)19-5-1-2-6-19/h3-4,11H,1-2,5-10H2
- InChI Key
- URIIZLQJFMMVSK-UHFFFAOYSA-N
- SMILES
- O=C(N1CCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1
- Source
- ZINC000016623120
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 3.552 |
| LogS | -3.773 | LogD | 3.272 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.06 |
| HIA | 0.973 | F20 % | 0.992 |
| F30 % | 0.447 | Caco-2 | -4.446 |
| MDCK | -5.042 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.882 | PPB | 94.516 |
| VD | 1.162 | Fu | 1.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.787 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.515 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.781 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.712 |
| CYP2C9 substrate | 0.855 | CYP2D6 inhibitor | 0.164 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.943 |
| CYP3A4 inhibitor | 0.392 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.372 | CL | 2.535 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.98 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.797 |
| FDAMDD | 0.634 | Skin Sensitization | 0.186 |
| Carcinogenicity | 0.593 | Eye Corrosion | 0.085 |
| Eye Irritation | 0.132 | Respiratory Toxicity | 0.273 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.635 | IGC50 | 3.629 |
| LC50FM | -3.548 | LC50DM | -3.491 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.583 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.571 | NR-Aromatase | 0.13 |
| NR-ER | 0.351 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.156 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.352 | SR-HSE | 0.332 |
| SR-MMP | 0.014 | SR-p53 | 0.181 |
Similar covalent drugs
No similar covalent drugs found for this compound.