Compound information
- Natural Products
- ZC1267744
- Molecular Formula
- C15H19ClN4O5S
- Molecular Weight
- 402.076468388 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C15H19ClN4O5S/c1-15(2,3)24-14(21)19-6-8-20(9-7-19)26(22,23)11-5-4-10(16)12-13(11)18-25-17-12/h4-5H,6-9H2,1-3H3
- InChI Key
- COBGSZVEXQBJRQ-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1
- Source
- ZINC000012389027
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 105.84 Å2 | LogP | 3.083 |
| LogS | -4.585 | LogD | 3.282 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.335 | Pgp substrate | 0.021 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.546 |
| MDCK | -4.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.949 | PPB | 98.511 |
| VD | 1.988 | Fu | 1.336 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.205 | CYP1A2 substrate | 0.484 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.396 |
| CYP2C19 inhibitor | 0.905 | CYP2C19 substrate | 0.484 |
| CYP2C8 substrate | 0.327 | CYP2C9 inhibitor | 0.392 |
| CYP2C9 substrate | 0.157 | CYP2D6 inhibitor | 0.034 |
| CYP2D6 substrate | 0.563 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.566 | CL | 7.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.648 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.179 | Rat Oral Acute Toxicity | 0.412 |
| FDAMDD | 0.466 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.594 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.851 | IGC50 | 4.811 |
| LC50FM | -3.202 | LC50DM | 0.721 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.441 |
| NR-AhR | 0.466 | NR-Aromatase | 0.499 |
| NR-ER | 0.291 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.321 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.374 | SR-HSE | 0.084 |
| SR-MMP | 0.013 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.