Compound information
- Natural Products
- ZC407806
- Molecular Formula
- C15H20N2O3S
- Molecular Weight
- 308.1194635 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(p-tolylsulfonyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C15H20N2O3S/c1-12-2-6-14(7-3-12)21(19,20)17-10-8-16(9-11-17)15(18)13-4-5-13/h2-3,6-7,13H,4-5,8-11H2,1H3
- InChI Key
- BFHZYLCGXAQGHN-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000003517538
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 | 1.4 |
| LogS | -2.952 | LogD | 1.925 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.428 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.903 | Caco-2 | -4.422 |
| MDCK | -4.827 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.926 | PPB | 92.15 |
| VD | 0.52 | Fu | 0.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.429 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.145 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.178 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.188 | CL | 5.997 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.7 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.169 |
| FDAMDD | 0.389 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.553 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.047 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 2.791 |
| LC50FM | -4.377 | LC50DM | 2.156 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.201 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.031 | NR-Aromatase | 0.215 |
| NR-ER | 0.295 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.39 |
| SR-ATAD5 | 0.282 | SR-HSE | 0.091 |
| SR-MMP | 0.012 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.