Compound information
- Natural Products
- ZC374304
- Molecular Formula
- C15H20N2O3S
- Molecular Weight
- 308.1194635 g/mol
- Structure
-
- IUPAC Name
- [4-(benzenesulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
- InChI
- InChI=1S/C15H20N2O3S/c1-12-11-14(12)15(18)16-7-9-17(10-8-16)21(19,20)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m1/s1
- InChI Key
- SJCNQLYJGPWRSK-OCCSQVGLSA-N
- SMILES
- C[C@@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000008379659
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| 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 | 1.309 |
| LogS | -2.356 | LogD | 1.949 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.846 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.952 | Caco-2 | -4.669 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.516 | PPB | 82.649 |
| VD | 0.717 | Fu | 0.758 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.501 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.222 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.582 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.822 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.492 | CL | 6.742 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.327 |
| FDAMDD | 0.634 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.619 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.406 | Respiratory Toxicity | 0.473 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.394 | IGC50 | 2.71 |
| LC50FM | 0.043 | LC50DM | 2.637 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.017 | NR-Aromatase | 0.073 |
| NR-ER | 0.256 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.112 | SR-ARE | 0.399 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.091 |
| SR-MMP | 0.015 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.