Compound information
- Natural Products
- ZC3104805
- Molecular Formula
- C24H24ClN3O
- Molecular Weight
- 405.160790068 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(2-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24ClN3O/c25-21-13-7-8-14-22(21)26-24(29)28-17-15-27(16-18-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,26,29)
- InChI Key
- WBWKKQXFSNDENL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000020166038
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.963 |
| LogS | -4.582 | LogD | 4.489 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.887 | Pgp substrate | 0.109 |
| HIA | 0.971 | F20 % | 0.958 |
| F30 % | 0.829 | Caco-2 | -4.651 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 98.495 |
| VD | 1.912 | Fu | 1.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.066 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.88 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.972 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.986 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.739 |
| CYP3A4 inhibitor | 0.326 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.155 | CL | 5.811 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.958 | Hepatotoxicity | 0.633 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.529 |
| FDAMDD | 0.599 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.765 | IGC50 | 4.157 |
| LC50FM | 2.079 | LC50DM | 0.036 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.33 | NR-AR-LBD | 0.165 |
| NR-AhR | 0.436 | NR-Aromatase | 0.026 |
| NR-ER | 0.354 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.258 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.25 |
| SR-MMP | 0.442 | SR-p53 | 0.212 |
Similar covalent drugs
No similar covalent drugs found for this compound.