Compound information
- Natural Products
- ZC1605303
- Molecular Formula
- C21H30ClN3O5S
- Molecular Weight
- 471.15946974 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[4-(2-chlorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H30ClN3O5S/c1-21(2,3)30-20(27)24-10-8-16(9-11-24)19(26)23-12-14-25(15-13-23)31(28,29)18-7-5-4-6-17(18)22/h4-7,16H,8-15H2,1-3H3
- InChI Key
- DMSNVOSUKVLMHQ-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1
- Source
- ZINC000018018748
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 2.748 |
| LogS | -3.944 | LogD | 3.237 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.971 |
| HIA | 0.965 | F20 % | 0.987 |
| F30 % | 0.82 | Caco-2 | -4.62 |
| MDCK | -4.741 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.874 | PPB | 95.45 |
| VD | 1.344 | Fu | 1.286 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.348 |
| CYP2A6 substrate | 0.457 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.656 |
| CYP2C8 substrate | 0.527 | CYP2C9 inhibitor | 0.192 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.579 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.682 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.383 | CL | 3.717 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.542 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.641 | Rat Oral Acute Toxicity | 0.459 |
| FDAMDD | 0.536 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.504 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.229 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 3.313 |
| LC50FM | -6.287 | LC50DM | 0.403 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.027 | NR-Aromatase | 0.101 |
| NR-ER | 0.266 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.097 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.138 |
| SR-MMP | 0.014 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.