Compound information
- Natural Products
- ZC347152
- Molecular Formula
- C14H19NO5S
- Molecular Weight
- 313.098393708 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-methylsulfonyloxypiperidine-1-carboxylate
- InChI
- InChI=1S/C14H19NO5S/c1-21(17,18)20-13-7-9-15(10-8-13)14(16)19-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
- InChI Key
- AMBWIRHJLQDRCN-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000091297471
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 | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.91 Å2 | LogP | 1.721 |
| LogS | -3.421 | LogD | 1.775 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.006 |
| HIA | 0.976 | F20 % | 0.958 |
| F30 % | 0.719 | Caco-2 | -4.622 |
| MDCK | -4.78 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.467 | PPB | 76.509 |
| VD | 0.249 | Fu | 0.657 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.64 | CYP1A2 substrate | 0.473 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.518 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.15 |
| CYP2C9 substrate | 0.633 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.246 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.93 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 1.187 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.844 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.767 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.335 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.425 | IGC50 | 2.769 |
| LC50FM | 3.361 | LC50DM | 3.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.517 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.005 | NR-Aromatase | 0.038 |
| NR-ER | 0.237 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.378 |
| SR-ATAD5 | 0.242 | SR-HSE | 0.13 |
| SR-MMP | 0.013 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.