| IPAD-DB ID | D00661 |
| Name | 2-cyano-N-((ethylamino)carbonyl)-2-(methoxyimino)acetamide |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 7 H 1 0 N 4 O 3 |
| Molecular Weight | 198.18 |
| IUPAC Name | (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide |
| InChI | InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ |
| InChIKey | XERJKGMBORTKEO-VZUCSPMQSA-N |
| Canonical SMILES | CCNC(=O)NC(=O)C(=NOC)C#N |
| PubChem CID | 5364079 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 198.18 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 186.804 |
| Density(Computed by ADMETlab 2.0) | 1.06 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 4 |
| Flexibility(Computed by ADMETlab 2.0) | 1.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -1.469 |
| LogD(Computed by ADMETlab 2.0) | -0.937 |
| logP(Computed by ADMETlab 2.0) | -0.58 |
| TPSA(Computed by SwissADME) | 103.58 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.09 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |