Compound information
- Natural Products
- ZC274643
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-cyclopropyl-methanone
- InChI
- InChI=1S/C15H20N2O/c18-15(14-6-7-14)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
- InChI Key
- AEBGEBIEWOEWKN-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019681167
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 1.778 |
| LogS | -2.296 | LogD | 1.902 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.774 |
| HIA | 0.971 | F20 % | 0.994 |
| F30 % | 0.873 | Caco-2 | -4.504 |
| MDCK | -4.559 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 63.744 |
| VD | 3.012 | Fu | 0.392 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.544 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.042 |
| CYP2C9 substrate | 0.743 | CYP2D6 inhibitor | 0.374 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.223 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.873 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.261 | CL | 6.867 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.977 | Hepatotoxicity | 0.45 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.6 |
| FDAMDD | 0.613 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.238 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.541 | IGC50 | 2.888 |
| LC50FM | 1.387 | LC50DM | 0.414 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.479 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.025 | NR-Aromatase | 0.016 |
| NR-ER | 0.289 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.135 | SR-ARE | 0.333 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.198 |
| SR-MMP | 0.007 | SR-p53 | 0.037 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.