Compound information
- Natural Products
- ZC1010962
- Molecular Formula
- C18H26N2O3S
- Molecular Weight
- 350.166413692 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(4-isobutylphenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C18H26N2O3S/c1-14(2)13-15-3-7-17(8-4-15)24(22,23)20-11-9-19(10-12-20)18(21)16-5-6-16/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3
- InChI Key
- MTQHCJOGYUUTAN-UHFFFAOYSA-N
- SMILES
- CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000012382386
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 2.884 |
| LogS | -3.878 | LogD | 3.252 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.866 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.936 | Caco-2 | -4.383 |
| MDCK | -4.785 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.199 | PPB | 96.602 |
| VD | 0.747 | Fu | 0.81 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.391 |
| CYP2A6 substrate | 0.4 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.743 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.399 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.75 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.287 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.114 | CL | 6.133 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.132 |
| FDAMDD | 0.4 | Skin Sensitization | 0.028 |
| Carcinogenicity | 0.903 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.034 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.435 | IGC50 | 3.333 |
| LC50FM | -3.264 | LC50DM | 2.13 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.04 | NR-Aromatase | 0.633 |
| NR-ER | 0.257 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.595 |
| SR-ATAD5 | 0.317 | SR-HSE | 0.108 |
| SR-MMP | 0.019 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.