Compound information
- Natural Products
- ZC2557091
- Molecular Formula
- C17H17Cl2N3O
- Molecular Weight
- 349.074867524 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chlorophenyl)-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17Cl2N3O/c18-13-4-6-15(7-5-13)20-17(23)22-10-8-21(9-11-22)16-3-1-2-14(19)12-16/h1-7,12H,8-11H2,(H,20,23)
- InChI Key
- OJRANQXDDSTBBZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000001187317
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 4.395 |
| LogS | -5.594 | LogD | 4.079 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.819 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.827 |
| MDCK | -4.977 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 98.515 |
| VD | 1.007 | Fu | 2.07 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.752 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.866 | CYP2C19 substrate | 0.936 |
| CYP2C8 substrate | 0.893 | CYP2C9 inhibitor | 0.314 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.682 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.319 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 3.495 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.97 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.281 |
| FDAMDD | 0.503 | Skin Sensitization | 0.822 |
| Carcinogenicity | 0.818 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.421 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.711 | IGC50 | 4.139 |
| LC50FM | 0.991 | LC50DM | -2.565 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.848 | NR-Aromatase | 0.071 |
| NR-ER | 0.628 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.383 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.16 |
| SR-MMP | 0.704 | SR-p53 | 0.701 |
Similar covalent drugs
No similar covalent drugs found for this compound.