Compound information
- Natural Products
- ZC2238573
- Molecular Formula
- C20H23NO5S
- Molecular Weight
- 389.129693836 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(p-tolylsulfonyloxy)piperidine-1-carboxylate
- InChI
- InChI=1S/C20H23NO5S/c1-16-7-9-19(10-8-16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
- InChI Key
- QTGVXQVMKCJZTR-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)OC2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Source
- ZINC000001574024
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.91 Å2 | LogP | 3.533 |
| LogS | -5.302 | LogD | 3.453 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.925 | Pgp substrate | 0.031 |
| HIA | 0.974 | F20 % | 0.994 |
| F30 % | 0.831 | Caco-2 | -4.441 |
| MDCK | -4.88 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 92.763 |
| VD | 0.428 | Fu | 1.658 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.283 | CYP1A2 substrate | 0.613 |
| CYP2A6 substrate | 0.503 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.984 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.966 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.933 | CYP2E1 substrate | 0.601 |
| CYP3A4 inhibitor | 0.629 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 2.012 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.967 | Hepatotoxicity | 0.822 |
| Mutagenicity | 0.668 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.528 | Skin Sensitization | 0.828 |
| Carcinogenicity | 0.408 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.369 | IGC50 | 4.237 |
| LC50FM | 3.586 | LC50DM | 2.674 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.034 | NR-Aromatase | 0.079 |
| NR-ER | 0.296 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.647 |
| SR-ATAD5 | 0.265 | SR-HSE | 0.073 |
| SR-MMP | 0.355 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.