Compound information
- Natural Products
- ZC232580
- Molecular Formula
- C20H29N7O
- Molecular Weight
- 383.243358548 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
- InChI
- InChI=1S/C20H29N7O/c28-20(25-11-6-23(7-12-25)10-15-27-18-21-17-22-27)26-13-8-24(9-14-26)16-19-4-2-1-3-5-19/h1-5,17-18H,6-16H2
- InChI Key
- MXIVVPDYNYMEMB-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(CCn2cncn2)CC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000639840258
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.74 Å2 | LogP | 0.827 |
| LogS | -1.437 | LogD | 0.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.991 |
| HIA | 0.675 | F20 % | 0.108 |
| F30 % | 0.018 | Caco-2 | -4.861 |
| MDCK | -5.057 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 62.056 |
| VD | 0.502 | Fu | 0.297 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.643 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.41 | CYP2C19 substrate | 0.44 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.09 | CYP2D6 inhibitor | 0.334 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.309 |
| CYP3A4 inhibitor | 0.209 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.869 | CL | 5.435 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.848 |
| Mutagenicity | 0.513 | Rat Oral Acute Toxicity | 0.973 |
| FDAMDD | 0.697 | Skin Sensitization | 0.101 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.219 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.128 | IGC50 | 1.918 |
| LC50FM | -11.407 | LC50DM | -8.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.338 |
| NR-AhR | 0.037 | NR-Aromatase | 0.009 |
| NR-ER | 0.196 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.073 | SR-ARE | 0.492 |
| SR-ATAD5 | 0.292 | SR-HSE | 0.145 |
| SR-MMP | 0.009 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.