Compound information
- Natural Products
- ZC367753
- Molecular Formula
- C15H20N2O3S
- Molecular Weight
- 308.1194635 g/mol
- Structure
-
- IUPAC Name
- [4-(benzenesulfonyl)piperazin-1-yl]-[(1R,2S)-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+/m0/s1
- InChI Key
- SJCNQLYJGPWRSK-GXTWGEPZSA-N
- SMILES
- C[C@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000008379663
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 | 1.382 |
| LogS | -2.414 | LogD | 1.903 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.098 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.924 | Caco-2 | -4.699 |
| MDCK | -4.648 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.697 | PPB | 81.946 |
| VD | 0.843 | Fu | 0.712 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.663 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.285 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.54 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 6.369 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.887 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.343 |
| FDAMDD | 0.577 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.688 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.448 | Respiratory Toxicity | 0.311 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.303 | IGC50 | 2.669 |
| LC50FM | -0.935 | LC50DM | 2.096 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.016 | NR-Aromatase | 0.066 |
| NR-ER | 0.256 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.227 |
| SR-ATAD5 | 0.31 | SR-HSE | 0.088 |
| SR-MMP | 0.013 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.