Compound information
- Natural Products
- ZC409843
- Molecular Formula
- C16H22N2O3S
- Molecular Weight
- 322.135113564 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C16H22N2O3S/c1-12-3-6-15(11-13(12)2)22(20,21)18-9-7-17(8-10-18)16(19)14-4-5-14/h3,6,11,14H,4-5,7-10H2,1-2H3
- InChI Key
- DQYHCIOBLBJILH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1C
- Source
- ZINC000003557503
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 2.029 |
| LogS | -3.289 | LogD | 2.347 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.204 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.904 | Caco-2 | -4.429 |
| MDCK | -4.86 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 94.273 |
| VD | 0.874 | Fu | 0.788 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.488 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.707 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.121 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.664 | CYP2E1 substrate | 0.337 |
| CYP3A4 inhibitor | 0.311 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.14 | CL | 5.818 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.452 | Hepatotoxicity | 0.848 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.11 |
| FDAMDD | 0.445 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.068 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 3.026 |
| LC50FM | -3.569 | LC50DM | 2.027 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.059 | NR-Aromatase | 0.428 |
| NR-ER | 0.306 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.314 |
| SR-ATAD5 | 0.275 | SR-HSE | 0.085 |
| SR-MMP | 0.012 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.