Compound information
- Natural Products
- ZC2366627
- Molecular Formula
- C22H23N3O
- Molecular Weight
- 345.184112356 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(1-naphthyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H23N3O/c26-22(23-21-12-6-10-19-9-4-5-11-20(19)21)25-15-13-24(14-16-25)17-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,23,26)
- InChI Key
- RFMHQGJRWXPKJH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019597529
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.869 |
| LogS | -4.601 | LogD | 4.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.946 | Pgp substrate | 0.804 |
| HIA | 0.969 | F20 % | 0.963 |
| F30 % | 0.717 | Caco-2 | -4.575 |
| MDCK | -4.913 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.351 | PPB | 97.849 |
| VD | 2.16 | Fu | 1.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.342 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.627 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 0.59 | CYP2D6 inhibitor | 0.953 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.114 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 9.41 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.97 | Hepatotoxicity | 0.31 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.715 |
| FDAMDD | 0.362 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.909 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.702 | IGC50 | 4.26 |
| LC50FM | 3.594 | LC50DM | -2.048 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.83 | NR-Aromatase | 0.023 |
| NR-ER | 0.374 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.185 |
| SR-MMP | 0.131 | SR-p53 | 0.212 |
Similar covalent drugs
No similar covalent drugs found for this compound.