| IPAD-DB ID | D00047 |
| Name | Fosfosal |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 7 H 7 O 6 P |
| Molecular Weight | 218.10 g/mol |
| IUPAC Name | 2-phosphonooxybenzoic acid |
| InChI | InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) |
| InChIKey | FFKUDWZICMJVPA-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O |
| PubChem CID | 3418 |
| DrugBank Accession Number | - |
| CAS Registry Number | 6064-83-1 |
| Molecular Weight(Computed by SwissADME) | 218.1 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 183.095 |
| Density(Computed by ADMETlab 2.0) | 1.191 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 9 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -0.73 |
| LogD(Computed by ADMETlab 2.0) | 0.314 |
| logP(Computed by ADMETlab 2.0) | 0.464 |
| TPSA(Computed by SwissADME) | 113.87 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | -7.66 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |