Compound information
- Natural Products
- ZC299737
- Molecular Formula
- C15H18N2O5S
- Molecular Weight
- 338.093642676 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylbenzoic acid
- InChI
- InChI=1S/C15H18N2O5S/c18-14(11-1-2-11)16-7-9-17(10-8-16)23(21,22)13-5-3-12(4-6-13)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)
- InChI Key
- MGQRABGMFLYTHL-UHFFFAOYSA-N
- SMILES
- O=C(O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000013446246
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 94.99 Å2 | LogP | 0.976 |
| LogS | -3.146 | LogD | 0.37 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.954 |
| HIA | 0.97 | F20 % | 0.988 |
| F30 % | 0.57 | Caco-2 | -5.049 |
| MDCK | -5.376 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.1 | PPB | 88.82 |
| VD | 0.391 | Fu | 0.583 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.324 |
| CYP2A6 substrate | 0.33 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.608 |
| CYP2C8 substrate | 0.537 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.355 | CYP2E1 substrate | 0.382 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.837 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 2.049 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.119 | Hepatotoxicity | 0.508 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.114 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.612 | IGC50 | 2.147 |
| LC50FM | -9.691 | LC50DM | 1.436 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.017 | NR-Aromatase | 0.038 |
| NR-ER | 0.241 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.23 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.073 |
| SR-MMP | 0.007 | SR-p53 | 0.041 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.