Compound information
- Natural Products
- ZC998779
- Molecular Formula
- C18H26N2O3S
- Molecular Weight
- 350.166413692 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-[4-[(1R)-1-methylpropyl]phenyl]sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C18H26N2O3S/c1-3-14(2)15-6-8-17(9-7-15)24(22,23)20-12-10-19(11-13-20)18(21)16-4-5-16/h6-9,14,16H,3-5,10-13H2,1-2H3/t14-/m1/s1
- InChI Key
- QCRTUDDLHZQLFP-CQSZACIVSA-N
- SMILES
- CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000008421702
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 | 2.86 |
| LogS | -3.677 | LogD | 2.904 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.987 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.899 | Caco-2 | -4.451 |
| MDCK | -4.836 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.773 | PPB | 92.55 |
| VD | 0.5 | Fu | 0.931 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.41 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.623 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.352 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.328 |
| CYP3A4 inhibitor | 0.438 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.126 | CL | 6.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.406 | Hepatotoxicity | 0.525 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.245 |
| FDAMDD | 0.749 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.682 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.135 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.576 | IGC50 | 3.301 |
| LC50FM | -5.467 | LC50DM | 4.106 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.032 | NR-Aromatase | 0.586 |
| NR-ER | 0.28 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.641 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.098 |
| SR-MMP | 0.016 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.