| IPAD-DB ID | D00036 |
| Name | Allo-inositol |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 1 2 O 6 |
| Molecular Weight | 180.16 g/mol |
| IUPAC Name | cyclohexane-1,2,3,4,5,6-hexol |
| InChI | InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H |
| InChIKey | CDAISMWEOUEBRE-UHFFFAOYSA-N |
| Canonical SMILES | C1(C(C(C(C(C1O)O)O)O)O)O |
| PubChem CID | 892 |
| DrugBank Accession Number | DB03106 |
| CAS Registry Number | 551-72-4 |
| Molecular Weight(Computed by SwissADME) | 180.16 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 156.517 |
| Density(Computed by ADMETlab 2.0) | 1.15 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -0.353 |
| LogD(Computed by ADMETlab 2.0) | -2.328 |
| logP(Computed by ADMETlab 2.0) | -3.057 |
| TPSA(Computed by SwissADME) | 121.38 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 6 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -10.03 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |