Compound information
- Natural Products
- ZC3105615
- Molecular Formula
- C24H24ClN3O
- Molecular Weight
- 405.160790068 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24ClN3O/c25-21-11-13-22(14-12-21)26-24(29)28-17-15-27(16-18-28)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,26,29)
- InChI Key
- MKHONTBBAFZEOY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000019597050
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 | 5.003 |
| LogS | -4.678 | LogD | 4.484 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.433 |
| HIA | 0.972 | F20 % | 0.977 |
| F30 % | 0.86 | Caco-2 | -4.812 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 98.501 |
| VD | 1.409 | Fu | 2.025 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.162 | CYP1A2 substrate | 0.845 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.862 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.996 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.711 |
| CYP3A4 inhibitor | 0.123 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 6.207 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.747 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.4 |
| FDAMDD | 0.624 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.647 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.744 | IGC50 | 4.283 |
| LC50FM | 1.037 | LC50DM | -0.769 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.306 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.676 | NR-Aromatase | 0.037 |
| NR-ER | 0.383 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.233 |
| SR-MMP | 0.849 | SR-p53 | 0.347 |
Similar covalent drugs
No similar covalent drugs found for this compound.