Compound information
- Natural Products
- ZC427993
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[(3R)-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-/m1/s1
- InChI Key
- IUKFIAHSYADKMF-GFCCVEGCSA-N
- SMILES
- CCOC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
- Source
- ZINC000056073306
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 | 1.997 |
| LogS | -2.623 | LogD | 1.819 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.885 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.954 | Caco-2 | -4.661 |
| MDCK | -4.675 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.308 | PPB | 81.496 |
| VD | 0.687 | Fu | 0.871 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.056 | CYP1A2 substrate | 0.469 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.31 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.625 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.365 | CL | 5.187 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.591 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.263 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.219 | Respiratory Toxicity | 0.312 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.015 | IGC50 | 2.735 |
| LC50FM | 2.882 | LC50DM | 4.084 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.009 | NR-Aromatase | 0.025 |
| NR-ER | 0.264 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.119 | SR-ARE | 0.194 |
| SR-ATAD5 | 0.282 | SR-HSE | 0.074 |
| SR-MMP | 0.014 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.