Compound information
- Natural Products
- ZC2561058
- Molecular Formula
- C18H19Cl2N3O
- Molecular Weight
- 363.090517588 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19Cl2N3O/c19-15-3-1-14(2-4-15)13-22-9-11-23(12-10-22)18(24)21-17-7-5-16(20)6-8-17/h1-8H,9-13H2,(H,21,24)
- InChI Key
- XYHXAKIQKRJLPI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000019772778
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.135 |
| LogS | -4.524 | LogD | 3.959 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.889 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.938 | Caco-2 | -4.781 |
| MDCK | -4.921 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.493 | PPB | 97.509 |
| VD | 1.496 | Fu | 1.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.582 | CYP1A2 substrate | 0.814 |
| CYP2A6 substrate | 0.788 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.933 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.953 | CYP2C9 inhibitor | 0.757 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.876 |
| CYP3A4 inhibitor | 0.152 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.15 | CL | 9.409 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.831 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.79 |
| FDAMDD | 0.41 | Skin Sensitization | 0.646 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.704 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.972 | IGC50 | 4.035 |
| LC50FM | 2.096 | LC50DM | -1.283 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.297 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.704 | NR-Aromatase | 0.044 |
| NR-ER | 0.353 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.374 | SR-HSE | 0.162 |
| SR-MMP | 0.228 | SR-p53 | 0.24 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.