Compound information
- Natural Products
- ZC1319783
- Molecular Formula
- C21H24N2O6S2
- Molecular Weight
- 464.107578488 g/mol
- Structure
-
- IUPAC Name
- [4-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylphenyl] 4-methylbenzenesulfonate
- InChI
- InChI=1S/C21H24N2O6S2/c1-16-2-8-20(9-3-16)31(27,28)29-18-6-10-19(11-7-18)30(25,26)23-14-12-22(13-15-23)21(24)17-4-5-17/h2-3,6-11,17H,4-5,12-15H2,1H3
- InChI Key
- NDVMTFASPHKBCB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1
- Source
- ZINC000032936946
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 101.06 Å2 | LogP | 2.321 |
| LogS | -4.57 | LogD | 2.109 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.947 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.609 | Caco-2 | -4.826 |
| MDCK | -5.102 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.239 | PPB | 96.418 |
| VD | 0.824 | Fu | 1.454 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.406 |
| CYP2A6 substrate | 0.251 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.609 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.486 |
| CYP3A4 inhibitor | 0.612 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.124 | CL | 1.099 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.808 | Hepatotoxicity | 0.777 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.493 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.743 | IGC50 | 4.094 |
| LC50FM | -5.093 | LC50DM | 1.658 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.137 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.102 | NR-Aromatase | 0.512 |
| NR-ER | 0.263 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.625 |
| SR-ATAD5 | 0.191 | SR-HSE | 0.025 |
| SR-MMP | 0.056 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.