Compound information
- Natural Products
- ZC341426
- Molecular Formula
- C11H11ClN2O4S
- Molecular Weight
- 302.012805512 g/mol
- Structure
-
- IUPAC Name
- cyanomethyl 4-chloro-3-(dimethylsulfamoyl)benzoate
- InChI
- InChI=1S/C11H11ClN2O4S/c1-14(2)19(16,17)10-7-8(3-4-9(10)12)11(15)18-6-5-13/h3-4,7H,6H2,1-2H3
- InChI Key
- UVRLWPYMLJTQLH-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(C(=O)OCC#N)ccc1Cl
- Source
- ZINC000008394745
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.47 Å2 | LogP | 1.592 |
| LogS | -3.24 | LogD | 1.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.521 | Pgp substrate | 0.978 |
| HIA | 0.965 | F20 % | 0.004 |
| F30 % | 0.119 | Caco-2 | -4.692 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.376 | PPB | 96.109 |
| VD | 1.056 | Fu | 0.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.452 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.631 |
| CYP3A4 inhibitor | 0.634 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 9.114 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.304 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.339 | Skin Sensitization | 0.828 |
| Carcinogenicity | 0.295 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.635 | IGC50 | 3.797 |
| LC50FM | 4.579 | LC50DM | 4.48 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.403 |
| NR-AhR | 0.037 | NR-Aromatase | 0.078 |
| NR-ER | 0.28 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.311 |
| SR-ATAD5 | 0.378 | SR-HSE | 0.633 |
| SR-MMP | 0.014 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.