Compound information
- Natural Products
- ZC3019618
- Molecular Formula
- C19H19Cl3N2O4S
- Molecular Weight
- 476.013111128 g/mol
- Structure
-
- IUPAC Name
- (2,4-dichlorophenyl)methyl N-[1-(4-chlorophenyl)sulfonyl-4-piperidyl]carbamate
- InChI
- InChI=1S/C19H19Cl3N2O4S/c20-14-3-5-17(6-4-14)29(26,27)24-9-7-16(8-10-24)23-19(25)28-12-13-1-2-15(21)11-18(13)22/h1-6,11,16H,7-10,12H2,(H,23,25)
- InChI Key
- LTGDHMMKVGLMIM-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)OCc1ccc(Cl)cc1Cl
- Source
- ZINC000001390163
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 4.808 |
| LogS | -5.84 | LogD | 3.723 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.957 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.509 | Caco-2 | -4.742 |
| MDCK | -4.906 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 100.098 |
| VD | 0.829 | Fu | 1.353 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.49 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.858 | CYP2C9 inhibitor | 0.91 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.93 |
| CYP2D6 substrate | 0.875 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.893 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.059 | CL | 5.47 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.927 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.277 |
| FDAMDD | 0.54 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 4.541 |
| LC50FM | 1.857 | LC50DM | 5.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.069 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.122 | NR-Aromatase | 0.899 |
| NR-ER | 0.392 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.267 | SR-ARE | 0.789 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.197 |
| SR-MMP | 0.287 | SR-p53 | 0.235 |
Similar covalent drugs
No similar covalent drugs found for this compound.