Compound information
- Natural Products
- ZC969544
- Molecular Formula
- C18H20N2O3S
- Molecular Weight
- 344.1194635 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(2-naphthylsulfonyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C18H20N2O3S/c21-18(15-5-6-15)19-9-11-20(12-10-19)24(22,23)17-8-7-14-3-1-2-4-16(14)13-17/h1-4,7-8,13,15H,5-6,9-12H2
- InChI Key
- MCXFRJDOROAHRS-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
- Source
- ZINC000005172271
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 2.384 |
| LogS | -3.902 | LogD | 2.715 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.471 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.89 | Caco-2 | -4.425 |
| MDCK | -4.875 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 96.293 |
| VD | 1.041 | Fu | 0.996 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.471 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.705 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.239 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.242 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.16 | CL | 5.574 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.547 | Hepatotoxicity | 0.833 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.351 |
| FDAMDD | 0.554 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.626 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.07 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.545 | IGC50 | 3.259 |
| LC50FM | -6.563 | LC50DM | 0.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.216 | NR-Aromatase | 0.501 |
| NR-ER | 0.408 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.234 | SR-ARE | 0.73 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.13 |
| SR-MMP | 0.016 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.