Compound information
- Natural Products
- ZC427467
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[(3S)-1-(benzenesulfonyl)-3-piperidyl]carbamate
- InChI
- InChI=1S/C14H20N2O4S/c1-2-20-14(17)15-12-7-6-10-16(11-12)21(18,19)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,15,17)/t12-/m0/s1
- InChI Key
- IUKFIAHSYADKMF-LBPRGKRZSA-N
- SMILES
- CCOC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
- Source
- ZINC000056073307
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.886 |
| LogS | -2.799 | LogD | 1.849 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.777 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.957 | Caco-2 | -4.627 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.745 | PPB | 83.438 |
| VD | 0.554 | Fu | 0.845 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.46 |
| CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.248 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.908 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.241 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.531 | CL | 5.5 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.601 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.244 | Respiratory Toxicity | 0.454 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.279 | IGC50 | 2.682 |
| LC50FM | 2.786 | LC50DM | 2.202 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.008 | NR-Aromatase | 0.037 |
| NR-ER | 0.276 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.064 |
| SR-MMP | 0.012 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.