Compound information
- Natural Products
- ZC2596937
- Molecular Formula
- C23H24N4O
- Molecular Weight
- 372.195011388 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H24N4O/c28-23(25-21-12-7-13-24-18-21)27-16-14-26(15-17-27)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22H,14-17H2,(H,25,28)
- InChI Key
- QZBJFALMEQBTJA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000023043223
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.546 |
| LogS | -3.185 | LogD | 3.785 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.678 | Pgp substrate | 0.46 |
| HIA | 0.971 | F20 % | 0.869 |
| F30 % | 0.772 | Caco-2 | -4.929 |
| MDCK | -4.91 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.121 | PPB | 89.314 |
| VD | 1.36 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.144 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.853 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.723 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.981 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.98 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.666 |
| CYP3A4 inhibitor | 0.48 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 7.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.718 | Hepatotoxicity | 0.684 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.378 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.314 | IGC50 | 3.964 |
| LC50FM | -0.333 | LC50DM | -1.688 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.152 |
| NR-AhR | 0.731 | NR-Aromatase | 0.03 |
| NR-ER | 0.361 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.396 | SR-HSE | 0.244 |
| SR-MMP | 0.249 | SR-p53 | 0.095 |
Similar covalent drugs
No similar covalent drugs found for this compound.