Compound information
- Natural Products
- ZC134076
- Molecular Formula
- C13H16N2O3S
- Molecular Weight
- 280.088163372 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C13H16N2O3S/c1-2-13(16)14-9-10-3-7-12(8-4-10)19(17,18)15-11-5-6-11/h2-4,7-8,11,15H,1,5-6,9H2,(H,14,16)
- InChI Key
- CMICWPXHZKSVJX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1
- Source
- ZINC001875365972
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.27 Å2 | LogP | 0.84 |
| LogS | -3.128 | LogD | 1.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.992 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.728 | Caco-2 | -4.902 |
| MDCK | -5.613 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.118 | PPB | 53.939 |
| VD | 0.553 | Fu | 0.471 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.231 | CYP2B6 substrate | 0.46 |
| CYP2C19 inhibitor | 0.081 | CYP2C19 substrate | 0.678 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.217 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.676 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.63 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.088 | CL | 1.609 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.571 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.625 | Skin Sensitization | 0.1 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.473 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.21 | IGC50 | 2.524 |
| LC50FM | 1.369 | LC50DM | 3.605 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.173 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.497 | SR-ARE | 0.407 |
| SR-ATAD5 | 0.321 | SR-HSE | 0.056 |
| SR-MMP | 0.02 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.