Compound information
- Natural Products
- ZC1749137
- Molecular Formula
- C21H24N2O
- Molecular Weight
- 320.188863388 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-(1-phenylcyclopropyl)methanone
- InChI
- InChI=1S/C21H24N2O/c24-20(21(11-12-21)19-9-5-2-6-10-19)23-15-13-22(14-16-23)17-18-7-3-1-4-8-18/h1-10H,11-17H2
- InChI Key
- ZHCFWJIJKYCMDL-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(Cc2ccccc2)CC1)C1(c2ccccc2)CC1
- Source
- ZINC000023239265
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 2.676 |
| LogS | -3.87 | LogD | 3.388 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.962 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.966 | Caco-2 | -4.456 |
| MDCK | -4.477 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 94.54 |
| VD | 2.818 | Fu | 1.326 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.865 | CYP2B6 substrate | 0.837 |
| CYP2C19 inhibitor | 0.731 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.157 |
| CYP2C9 substrate | 0.137 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.697 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.869 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.062 | CL | 7.896 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.893 | Hepatotoxicity | 0.252 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.948 |
| FDAMDD | 0.751 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.583 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.881 | IGC50 | 3.796 |
| LC50FM | 2.295 | LC50DM | -2.885 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.443 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.315 | NR-Aromatase | 0.017 |
| NR-ER | 0.315 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.195 |
| SR-MMP | 0.015 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.