Compound information
- Natural Products
- ZC2854983
- Molecular Formula
- C18H19Cl2N3O
- Molecular Weight
- 363.090517588 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19Cl2N3O/c1-13-6-7-14(19)12-17(13)22-8-10-23(11-9-22)18(24)21-16-5-3-2-4-15(16)20/h2-7,12H,8-11H2,1H3,(H,21,24)
- InChI Key
- BKVCRAUDKGYXOF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccccc2Cl)CC1
- Source
- ZINC000001071382
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.834 |
| LogS | -5.87 | LogD | 4.244 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.83 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.769 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.992 |
| VD | 1.252 | Fu | 1.886 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.475 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.701 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.828 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.899 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.236 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.978 |
| CYP3A4 inhibitor | 0.497 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.427 | CL | 3.132 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.947 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.399 |
| FDAMDD | 0.483 | Skin Sensitization | 0.614 |
| Carcinogenicity | 0.75 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.28 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.928 | IGC50 | 3.807 |
| LC50FM | 2.344 | LC50DM | -1.982 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.483 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.711 | NR-Aromatase | 0.133 |
| NR-ER | 0.494 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.563 | SR-HSE | 0.162 |
| SR-MMP | 0.143 | SR-p53 | 0.592 |
Similar covalent drugs
No similar covalent drugs found for this compound.