Compound information
- Natural Products
- ZC949316
- Molecular Formula
- C15H19ClN2O4S
- Molecular Weight
- 358.075405768 g/mol
- Structure
-
- IUPAC Name
- allyl N-[1-(4-chlorophenyl)sulfonyl-4-piperidyl]carbamate
- InChI
- InChI=1S/C15H19ClN2O4S/c1-2-11-22-15(19)17-13-7-9-18(10-8-13)23(20,21)14-5-3-12(16)4-6-14/h2-6,13H,1,7-11H2,(H,17,19)
- InChI Key
- PEONFACJXOQDNG-UHFFFAOYSA-N
- SMILES
- C=CCOC(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
- Source
- ZINC000005725839
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 2.914 |
| LogS | -3.858 | LogD | 2.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.966 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.835 | Caco-2 | -4.628 |
| MDCK | -4.848 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.427 | PPB | 86.103 |
| VD | 1.363 | Fu | 0.983 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.314 | CYP1A2 substrate | 0.46 |
| CYP2A6 substrate | 0.454 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.157 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.167 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.274 |
| CYP3A4 inhibitor | 0.494 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 8.949 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.589 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.187 |
| FDAMDD | 0.453 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.829 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 3.113 |
| LC50FM | 3.139 | LC50DM | 5.937 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.023 | NR-Aromatase | 0.064 |
| NR-ER | 0.33 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.506 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.092 |
| SR-MMP | 0.015 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.