Compound information
- Natural Products
- ZC1217145
- Molecular Formula
- C15H20ClN3O6S
- Molecular Weight
- 405.07613404 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2-chloro-5-nitro-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H20ClN3O6S/c1-15(2,3)25-14(20)17-6-8-18(9-7-17)26(23,24)13-10-11(19(21)22)4-5-12(13)16/h4-5,10H,6-9H2,1-3H3
- InChI Key
- VTNHUEJJSSAAMX-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
- Source
- ZINC000114412656
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 110.06 Å2 | LogP | 2.785 |
| LogS | -4.479 | LogD | 3.036 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.012 |
| HIA | 0.966 | F20 % | 0.93 |
| F30 % | 0.952 | Caco-2 | -4.56 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.654 | PPB | 97.38 |
| VD | 1.551 | Fu | 0.943 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.607 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.705 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.611 | CYP2E1 substrate | 0.667 |
| CYP3A4 inhibitor | 0.744 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.358 | CL | 7.513 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.547 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.982 | Rat Oral Acute Toxicity | 0.571 |
| FDAMDD | 0.051 | Skin Sensitization | 0.697 |
| Carcinogenicity | 0.864 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.631 | IGC50 | 4.602 |
| LC50FM | 3.363 | LC50DM | 4.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.28 | NR-AR-LBD | 0.41 |
| NR-AhR | 0.033 | NR-Aromatase | 0.716 |
| NR-ER | 0.249 | NR-ER-LBD | 0.55 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.39 | SR-HSE | 0.1 |
| SR-MMP | 0.21 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.