Compound information
- Natural Products
- ZC616940
- Molecular Formula
- C16H23N3O7S
- Molecular Weight
- 401.125671076 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2-methoxy-5-nitro-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H23N3O7S/c1-16(2,3)26-15(20)17-7-9-18(10-8-17)27(23,24)14-11-12(19(21)22)5-6-13(14)25-4/h5-6,11H,7-10H2,1-4H3
- InChI Key
- PHUZBIPWYBTGII-UHFFFAOYSA-N
- SMILES
- COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000032869634
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 119.29 Å2 | LogP | 2.228 |
| LogS | -3.854 | LogD | 2.693 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.016 |
| HIA | 0.968 | F20 % | 0.568 |
| F30 % | 0.899 | Caco-2 | -4.589 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.748 | PPB | 92.794 |
| VD | 1.295 | Fu | 0.495 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.208 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.623 | CYP2E1 substrate | 0.816 |
| CYP3A4 inhibitor | 0.368 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.554 | CL | 7.839 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.438 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.921 | Rat Oral Acute Toxicity | 0.467 |
| FDAMDD | 0.039 | Skin Sensitization | 0.716 |
| Carcinogenicity | 0.807 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.754 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.655 | IGC50 | 4.073 |
| LC50FM | 2.974 | LC50DM | 3.16 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.437 |
| NR-AhR | 0.044 | NR-Aromatase | 0.269 |
| NR-ER | 0.265 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.761 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.069 |
| SR-MMP | 0.234 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.