Compound information
- Natural Products
- ZC794058
- Molecular Formula
- C17H25N3O
- Molecular Weight
- 287.19976242 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-(1-piperidyl)methanone
- InChI
- InChI=1S/C17H25N3O/c21-17(19-9-5-2-6-10-19)20-13-11-18(12-14-20)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2
- InChI Key
- NZEUMWBDHYQFMP-UHFFFAOYSA-N
- SMILES
- O=C(N1CCCCC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000040039714
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 2.331 |
| LogS | -2.723 | LogD | 2.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.617 |
| HIA | 0.954 | F20 % | 0.057 |
| F30 % | 0.006 | Caco-2 | -4.437 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 81.34 |
| VD | 0.658 | Fu | 0.433 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.836 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.707 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.151 |
| CYP2C9 substrate | 0.139 | CYP2D6 inhibitor | 0.473 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.426 | CL | 4.342 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.248 | Hepatotoxicity | 0.732 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.877 |
| FDAMDD | 0.387 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.549 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.47 | IGC50 | 3.031 |
| LC50FM | 1.222 | LC50DM | -3.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.483 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.076 | NR-Aromatase | 0.021 |
| NR-ER | 0.301 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.304 |
| SR-MMP | 0.009 | SR-p53 | 0.05 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.