Compound information
- Natural Products
- ZC2496746
- Molecular Formula
- C23H35N3O5S
- Molecular Weight
- 465.22974222 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[4-methyl-3-(1-piperidylsulfonyl)phenyl]carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C23H35N3O5S/c1-17-8-9-19(16-20(17)32(29,30)26-12-6-5-7-13-26)24-21(27)18-10-14-25(15-11-18)22(28)31-23(2,3)4/h8-9,16,18H,5-7,10-15H2,1-4H3,(H,24,27)
- InChI Key
- RXFAETJANBMFMC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000013114933
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 3.784 |
| LogS | -5.248 | LogD | 3.612 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.942 |
| HIA | 0.934 | F20 % | 0.962 |
| F30 % | 0.866 | Caco-2 | -5.476 |
| MDCK | -5.147 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 95.79 |
| VD | 1.401 | Fu | 1.449 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.548 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.219 |
| CYP2D6 substrate | 0.518 | CYP2E1 substrate | 0.27 |
| CYP3A4 inhibitor | 0.64 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 4.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.899 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.136 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.477 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.13 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.308 | IGC50 | 3.51 |
| LC50FM | -0.65 | LC50DM | 3.608 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.258 | NR-Aromatase | 0.902 |
| NR-ER | 0.371 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.198 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.092 |
| SR-MMP | 0.443 | SR-p53 | 0.133 |
Similar covalent drugs
No similar covalent drugs found for this compound.