Compound information
- Natural Products
- ZC2782974
- Molecular Formula
- C20H22Cl2N2O5S
- Molecular Weight
- 472.062648164 g/mol
- Structure
-
- IUPAC Name
- (2,6-dichlorophenyl)methyl N-[1-(4-methoxyphenyl)sulfonyl-4-piperidyl]carbamate
- InChI
- InChI=1S/C20H22Cl2N2O5S/c1-28-15-5-7-16(8-6-15)30(26,27)24-11-9-14(10-12-24)23-20(25)29-13-17-18(21)3-2-4-19(17)22/h2-8,14H,9-13H2,1H3,(H,23,25)
- InChI Key
- IRLBFVHLOFSMIQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3c(Cl)cccc3Cl)CC2)cc1
- Source
- ZINC000008773114
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 3.998 |
| LogS | -5.193 | LogD | 3.852 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.969 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.76 | Caco-2 | -4.754 |
| MDCK | -4.991 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.198 | PPB | 99.285 |
| VD | 0.596 | Fu | 1.246 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.922 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.491 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.959 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.342 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.246 |
| CYP3A4 inhibitor | 0.96 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.1 | CL | 7.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.741 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.162 |
| FDAMDD | 0.727 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.479 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.324 | IGC50 | 4.035 |
| LC50FM | 1.195 | LC50DM | 6.097 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.368 |
| NR-AhR | 0.118 | NR-Aromatase | 0.711 |
| NR-ER | 0.457 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.787 |
| SR-ATAD5 | 0.328 | SR-HSE | 0.15 |
| SR-MMP | 0.107 | SR-p53 | 0.252 |
Similar covalent drugs
No similar covalent drugs found for this compound.