Compound information
- Natural Products
- ZC117637
- Molecular Formula
- C16H24N4O
- Molecular Weight
- 288.195011388 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-piperazin-1-yl-methanone
- InChI
- InChI=1S/C16H24N4O/c21-16(19-8-6-17-7-9-19)20-12-10-18(11-13-20)14-15-4-2-1-3-5-15/h1-5,17H,6-14H2
- InChI Key
- MCOHNTQAHQKXGO-UHFFFAOYSA-N
- SMILES
- O=C(N1CCNCC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019273652
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.82 Å2 | LogP | 0.866 |
| LogS | -1.224 | LogD | 0.619 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.999 |
| HIA | 0.941 | F20 % | 0.115 |
| F30 % | 0.002 | Caco-2 | -4.76 |
| MDCK | -5.404 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 39.005 |
| VD | 1.058 | Fu | 0.088 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.866 | CYP2B6 substrate | 0.824 |
| CYP2C19 inhibitor | 0.16 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.318 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.398 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 4.519 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.736 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.813 |
| FDAMDD | 0.352 | Skin Sensitization | 0.937 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.084 |
| Eye Irritation | 0.468 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.301 | IGC50 | 2.058 |
| LC50FM | -1.906 | LC50DM | -6.462 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.013 | NR-Aromatase | 0.012 |
| NR-ER | 0.253 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.094 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.148 |
| SR-MMP | 0.007 | SR-p53 | 0.059 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.