Compound information
- Natural Products
- ZC2032322
- Molecular Formula
- C20H23ClN2O5S
- Molecular Weight
- 438.101620516 g/mol
- Structure
-
- IUPAC Name
- (4-methoxyphenyl)methyl N-[1-(4-chlorophenyl)sulfonyl-4-piperidyl]carbamate
- InChI
- InChI=1S/C20H23ClN2O5S/c1-27-18-6-2-15(3-7-18)14-28-20(24)22-17-10-12-23(13-11-17)29(25,26)19-8-4-16(21)5-9-19/h2-9,17H,10-14H2,1H3,(H,22,24)
- InChI Key
- QCXBVSRWVIVDBE-UHFFFAOYSA-N
- SMILES
- COc1ccc(COC(=O)NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
- Source
- ZINC000001390164
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 3.612 |
| LogS | -4.882 | LogD | 3.733 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.944 |
| HIA | 0.968 | F20 % | 0.996 |
| F30 % | 0.701 | Caco-2 | -4.644 |
| MDCK | -4.926 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.165 | PPB | 97.162 |
| VD | 0.483 | Fu | 1.443 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.842 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.399 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.963 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.817 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.295 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.945 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.098 | CL | 6.925 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.689 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.419 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.125 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.532 | IGC50 | 4.003 |
| LC50FM | 1.242 | LC50DM | 3.792 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.02 | NR-Aromatase | 0.606 |
| NR-ER | 0.391 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.733 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.097 |
| SR-MMP | 0.088 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.