Compound information
- Natural Products
- ZC215843
- Molecular Formula
- C16H20N2O5S
- Molecular Weight
- 352.10929274 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C16H20N2O5S/c19-16(12-1-2-12)17-5-7-18(8-6-17)24(20,21)13-3-4-14-15(11-13)23-10-9-22-14/h3-4,11-12H,1-2,5-10H2
- InChI Key
- XOLRLGGCWPPQHS-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
- Source
- ZINC000003557143
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 76.15 Å2 | LogP | 0.617 |
| LogS | -3.017 | LogD | 1.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.571 |
| HIA | 0.965 | F20 % | 0.982 |
| F30 % | 0.089 | Caco-2 | -4.51 |
| MDCK | -4.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.918 | PPB | 94.86 |
| VD | 1.085 | Fu | 0.762 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.032 | CYP1A2 substrate | 0.358 |
| CYP2A6 substrate | 0.352 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.76 | CYP2C19 substrate | 0.55 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.597 |
| CYP2C9 substrate | 0.238 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.637 | CYP2E1 substrate | 0.261 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.18 | CL | 6.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.191 |
| FDAMDD | 0.396 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.53 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.034 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.448 | IGC50 | 2.449 |
| LC50FM | -9.607 | LC50DM | 0.567 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.233 | NR-Aromatase | 0.034 |
| NR-ER | 0.401 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.761 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.224 |
| SR-MMP | 0.02 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.