Compound information
- Natural Products
- ZC3090250
- Molecular Formula
- C18H18Cl3N3O
- Molecular Weight
- 397.051545236 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18Cl3N3O/c1-12-2-3-13(19)10-17(12)23-6-8-24(9-7-23)18(25)22-14-4-5-15(20)16(21)11-14/h2-5,10-11H,6-9H2,1H3,(H,22,25)
- InChI Key
- BKCCTLQHQBPMMF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
- Source
- ZINC000001061142
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 5.465 |
| LogS | -6.417 | LogD | 4.334 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.565 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.976 | Caco-2 | -5.01 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.495 |
| VD | 1.528 | Fu | 1.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.826 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.698 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.716 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 3.146 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.973 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.146 |
| FDAMDD | 0.637 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.844 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.306 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.846 | IGC50 | 4.131 |
| LC50FM | 1.52 | LC50DM | 2.31 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.551 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.833 | NR-Aromatase | 0.535 |
| NR-ER | 0.548 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.443 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.662 | SR-HSE | 0.263 |
| SR-MMP | 0.875 | SR-p53 | 0.788 |
Similar covalent drugs
No similar covalent drugs found for this compound.