Compound information
- Natural Products
- ZC232517
- Molecular Formula
- C17H23N3O5S
- Molecular Weight
- 381.135841836 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-methoxy-phenyl]acetamide
- InChI
- InChI=1S/C17H23N3O5S/c1-12(21)18-15-6-5-14(11-16(15)25-2)26(23,24)20-9-7-19(8-10-20)17(22)13-3-4-13/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,18,21)
- InChI Key
- FXTFMSLIODVOIW-UHFFFAOYSA-N
- SMILES
- COc1cc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)ccc1NC(C)=O
- Source
- ZINC000007986190
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 0.239 |
| LogS | -2.23 | LogD | 0.741 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.986 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.827 | Caco-2 | -4.652 |
| MDCK | -5.106 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.662 | PPB | 67.996 |
| VD | 0.654 | Fu | 0.577 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.49 |
| CYP2A6 substrate | 0.514 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.126 | CYP2C19 substrate | 0.772 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.876 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.541 | CYP2E1 substrate | 0.278 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.294 | CL | 3.97 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.714 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.198 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.309 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.545 | IGC50 | 1.803 |
| LC50FM | -12.253 | LC50DM | -1.7 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.07 | NR-Aromatase | 0.052 |
| NR-ER | 0.334 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.379 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.046 |
| SR-MMP | 0.012 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.