Compound information
- Natural Products
- ZC676451
- Molecular Formula
- C18H23N3O4S
- Molecular Weight
- 377.140927216 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
- InChI
- InChI=1S/C18H23N3O4S/c22-17-2-1-9-21(17)15-5-7-16(8-6-15)26(24,25)20-12-10-19(11-13-20)18(23)14-3-4-14/h5-8,14H,1-4,9-13H2
- InChI Key
- AZGBWVLWACCOIL-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
- Source
- ZINC000008941597
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.0 Å2 | LogP | 0.407 |
| LogS | -3.019 | LogD | 0.959 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.998 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.776 | Caco-2 | -4.561 |
| MDCK | -5.388 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.859 | PPB | 84.847 |
| VD | 0.286 | Fu | 0.584 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.374 |
| CYP2A6 substrate | 0.39 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.46 | CYP2C19 substrate | 0.7 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.224 |
| CYP2C9 substrate | 0.872 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.59 | CYP2E1 substrate | 0.3 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 3.098 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.113 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.166 |
| FDAMDD | 0.575 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.284 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.036 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.542 | IGC50 | 2.802 |
| LC50FM | -19.977 | LC50DM | -3.131 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.119 | NR-Aromatase | 0.068 |
| NR-ER | 0.376 | NR-ER-LBD | 0.45 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.779 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.091 |
| SR-MMP | 0.012 | SR-p53 | 0.081 |
Similar covalent drugs
No similar covalent drugs found for this compound.