Compound information
- Natural Products
- ZC1279733
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- N,4-dibenzylpiperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c23-19(20-15-17-7-3-1-4-8-17)22-13-11-21(12-14-22)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,20,23)
- InChI Key
- OYMRXBJVPOBDLB-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccccc1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000024948799
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.449 |
| LogS | -3.457 | LogD | 3.031 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.333 | Pgp substrate | 0.99 |
| HIA | 0.961 | F20 % | 0.79 |
| F30 % | 0.036 | Caco-2 | -4.511 |
| MDCK | -4.956 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.482 | PPB | 93.481 |
| VD | 1.948 | Fu | 1.051 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.748 |
| CYP2C9 substrate | 0.391 | CYP2D6 inhibitor | 0.974 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.704 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.61 | CL | 5.307 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.919 | Hepatotoxicity | 0.187 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.605 |
| FDAMDD | 0.4 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.737 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.593 | IGC50 | 3.975 |
| LC50FM | 2.829 | LC50DM | -4.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.438 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.025 | NR-Aromatase | 0.016 |
| NR-ER | 0.309 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.709 |
| SR-ATAD5 | 0.317 | SR-HSE | 0.148 |
| SR-MMP | 0.012 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.