Compound information
- Natural Products
- ZC1123038
- Molecular Formula
- C18H27N3O5S
- Molecular Weight
- 397.167141964 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-methyl-3-sulfamoyl-phenyl)carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C18H27N3O5S/c1-12-5-6-14(11-15(12)27(19,24)25)20-16(22)13-7-9-21(10-8-13)17(23)26-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,20,22)(H2,19,24,25)
- InChI Key
- DPSCPBHUKNBQPP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(N)(=O)=O
- Source
- ZINC000008123847
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 118.8 Å2 | LogP | 2.122 |
| LogS | -4.189 | LogD | 2.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.854 | Pgp substrate | 0.967 |
| HIA | 0.949 | F20 % | 0.972 |
| F30 % | 0.905 | Caco-2 | -5.936 |
| MDCK | -5.848 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.654 | PPB | 92.68 |
| VD | 0.955 | Fu | 1.112 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.488 |
| CYP2A6 substrate | 0.391 | CYP2B6 substrate | 0.544 |
| CYP2C19 inhibitor | 0.183 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.593 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.131 | CYP2D6 inhibitor | 0.248 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.348 | CL | 1.014 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.798 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.252 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.869 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 1.893 |
| LC50FM | 0.449 | LC50DM | 3.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.063 | NR-Aromatase | 0.036 |
| NR-ER | 0.302 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.635 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.041 |
| SR-MMP | 0.155 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.