Compound information
- Natural Products
- ZC1343792
- Molecular Formula
- C14H18ClNO4S
- Molecular Weight
- 331.064506736 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
- InChI Key
- JOQRDARBUIIJCV-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(CS(=O)(=O)Cl)CC1
- Source
- ZINC000100190572
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 | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 2.255 |
| LogS | -3.082 | LogD | 1.928 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.006 |
| HIA | 0.971 | F20 % | 0.874 |
| F30 % | 0.43 | Caco-2 | -4.493 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.233 | PPB | 73.486 |
| VD | 0.263 | Fu | 0.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.487 | CYP1A2 substrate | 0.464 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.429 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 0.703 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.597 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.561 | CL | 3.147 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.533 | Hepatotoxicity | 0.991 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.78 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.468 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.256 | Respiratory Toxicity | 0.459 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.302 | IGC50 | 3.279 |
| LC50FM | 3.618 | LC50DM | 5.318 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.34 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.007 | NR-Aromatase | 0.044 |
| NR-ER | 0.235 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.531 |
| SR-ATAD5 | 0.257 | SR-HSE | 0.086 |
| SR-MMP | 0.025 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.