| IPAD-DB ID | D00051 |
| Name | 5-aminosalicylic acid |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 7 H 7 N O 3 |
| Molecular Weight | 153.14 g/mol |
| IUPAC Name | 5-amino-2-hydroxybenzoic acid |
| InChI | InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) |
| InChIKey | KBOPZPXVLCULAV-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1N)C(=O)O)O |
| PubChem CID | 4075 |
| DrugBank Accession Number | DB00244 |
| CAS Registry Number | 89-57-6 |
| Molecular Weight(Computed by SwissADME) | 153.14 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 147.894 |
| Density(Computed by ADMETlab 2.0) | 1.035 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.143 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.405 |
| LogD(Computed by ADMETlab 2.0) | 0.355 |
| logP(Computed by ADMETlab 2.0) | 1.227 |
| TPSA(Computed by SwissADME) | 83.55 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | -6.3 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |