| IPAD-DB ID | C00057 |
| Name | Haloxysterols B |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | - |
| Molecular Weight | - |
| IUPAC Name | - |
| InChI | - |
| InChIKey | - |
| Canonical SMILES | - |
| PubChem CID | - |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 458.72 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 514.308 |
| Density(Computed by ADMETlab 2.0) | 0.891 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 17 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 20 |
| Flexibility(Computed by ADMETlab 2.0) | 0.35 |
| Stero Centers(Computed by ADMETlab 2.0) | 11 |
| LogS(Computed by ADMETlab 2.0) | -5.021 |
| LogD(Computed by ADMETlab 2.0) | 5.204 |
| logP(Computed by ADMETlab 2.0) | 6.13 |
| TPSA(Computed by SwissADME) | 60.69 Ų |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -3.98 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 1 violation: MLOGP>4.15 |
| Ghose(Computed by SwissADME) | No, 3 violations: WLOGP>5.6, MR>130, #atoms>70 |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | No, 1 violation: WLOGP>5.88 |
| Muegge(Computed by SwissADME) | No, 1 violation: XLOGP3>5 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |