Compound information
- Natural Products
- ZC1867870
- Molecular Formula
- C17H26N2O4S
- Molecular Weight
- 354.161328312 g/mol
- Structure
-
- IUPAC Name
- isobutyl N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]carbamate
- InChI
- InChI=1S/C17H26N2O4S/c1-13(2)12-23-17(20)18-15-8-7-14(3)16(11-15)24(21,22)19-9-5-4-6-10-19/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,18,20)
- InChI Key
- COPRPFVUHRWZQU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)OCC(C)C)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000009113992
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 4.113 |
| LogS | -4.841 | LogD | 3.695 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.944 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.464 |
| MDCK | -4.688 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.183 | PPB | 95.162 |
| VD | 0.937 | Fu | 1.128 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.74 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 0.492 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.714 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.507 | CL | 6.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.673 | Hepatotoxicity | 0.877 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.179 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.325 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.168 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.7 | IGC50 | 3.843 |
| LC50FM | 4.77 | LC50DM | 5.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.194 | NR-Aromatase | 0.927 |
| NR-ER | 0.44 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.791 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.093 |
| SR-MMP | 0.875 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.