Compound information
- Natural Products
- ZC2942367
- Molecular Formula
- C25H27N3O2
- Molecular Weight
- 401.210327104 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(4-benzyloxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H27N3O2/c29-25(28-17-15-27(16-18-28)19-21-7-3-1-4-8-21)26-23-11-13-24(14-12-23)30-20-22-9-5-2-6-10-22/h1-14H,15-20H2,(H,26,29)
- InChI Key
- KPFVKWVAEJHBCC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000096318728
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.073 |
| LogS | -5.194 | LogD | 4.213 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.748 | Pgp substrate | 0.786 |
| HIA | 0.959 | F20 % | 0.973 |
| F30 % | 0.535 | Caco-2 | -4.881 |
| MDCK | -4.989 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 99.28 |
| VD | 1.664 | Fu | 1.778 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.13 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.783 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.854 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.641 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 11.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.543 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.477 |
| FDAMDD | 0.543 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.818 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.035 | IGC50 | 4.736 |
| LC50FM | 2.59 | LC50DM | -1.132 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.757 | NR-Aromatase | 0.03 |
| NR-ER | 0.596 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.199 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.55 | SR-HSE | 0.263 |
| SR-MMP | 0.366 | SR-p53 | 0.177 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.