| IPAD-DB ID | C01333 |
| Name | Metrifonate |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 H 8 C l 3 O 4 P |
| Molecular Weight | 257.43 g/mol |
| IUPAC Name | 2, 2, 2-trichloro-1-dimethoxyphosphorylethanol |
| InChI | InChI=1S/C4H8Cl3O4P/c1-10-12(9, 11-2)3(8)4(5, 6)7/h3, 8H, 1-2H3 |
| InChIKey | NFACJZMKEDPNKN-UHFFFAOYSA-N |
| Canonical SMILES | COP(=O)(C(C(Cl)(Cl)Cl)O)OC |
| PubChem CID | 5853 |
| DrugBank Accession Number | - |
| CAS Registry Number | 52-68-6 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 257.44 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 178.362 |
| Density(Computed by ADMETlab 2.0) | 1.435 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 1 |
| Flexibility(Computed by ADMETlab 2.0) | 4 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -0.212 |
| LogD(Computed by ADMETlab 2.0) | -0.553 |
| logP(Computed by ADMETlab 2.0) | 0.794 |
| TPSA(Computed by SwissADME) | 65.57 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| 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) | -7.51 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |