Compound information
- Natural Products
- ZC641609
- Molecular Formula
- C13H16F2N2O
- Molecular Weight
- 254.123069572 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-ethanone
- InChI
- InChI=1S/C13H16F2N2O/c14-12(15)13(18)17-8-6-16(7-9-17)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
- InChI Key
- RKOOKLOPWDUAEJ-UHFFFAOYSA-N
- SMILES
- O=C(C(F)F)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000040488473
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 1.297 |
| LogS | -2.032 | LogD | 1.58 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.047 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.961 | Caco-2 | -4.601 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 57.808 |
| VD | 2.39 | Fu | 0.346 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.922 | CYP2B6 substrate | 0.833 |
| CYP2C19 inhibitor | 0.82 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.17 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.917 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.417 | CL | 7.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.483 | Hepatotoxicity | 0.822 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.703 |
| FDAMDD | 0.44 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.963 |
| Eye Irritation | 0.362 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.525 | IGC50 | 2.545 |
| LC50FM | 2.923 | LC50DM | 2.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.535 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.014 | NR-Aromatase | 0.02 |
| NR-ER | 0.301 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.106 | SR-ARE | 0.396 |
| SR-ATAD5 | 0.268 | SR-HSE | 0.1 |
| SR-MMP | 0.007 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.