Compound information
- Natural Products
- ZC1007346
- Molecular Formula
- C18H26N2O3S
- Molecular Weight
- 350.166413692 g/mol
- Structure
-
- IUPAC Name
- [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-cyclopropyl-methanone
- InChI
- InChI=1S/C18H26N2O3S/c1-2-3-4-15-5-9-17(10-6-15)24(22,23)20-13-11-19(12-14-20)18(21)16-7-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3
- InChI Key
- PEJFVWWJRFBGGM-UHFFFAOYSA-N
- SMILES
- CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000016580793
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 2.948 |
| LogS | -3.884 | LogD | 3.21 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.337 | Pgp substrate | 0.561 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.885 | Caco-2 | -4.383 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.822 | PPB | 97.39 |
| VD | 0.915 | Fu | 1.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.429 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.604 |
| CYP2C9 substrate | 0.954 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.619 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.263 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.1 | CL | 5.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.872 | Hepatotoxicity | 0.63 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.243 |
| FDAMDD | 0.729 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.333 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.452 | IGC50 | 3.584 |
| LC50FM | -5.14 | LC50DM | 1.554 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.048 | NR-Aromatase | 0.755 |
| NR-ER | 0.346 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.623 |
| SR-ATAD5 | 0.276 | SR-HSE | 0.139 |
| SR-MMP | 0.02 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.