| IPAD-DB ID | D00629 |
| Name | 27-hydroxycholesterol |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 7 H 4 6 O 2 |
| Molecular Weight | 402.7 |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| InChI | InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | FYHRJWMENCALJY-YSQMORBQSA-N |
| Canonical SMILES | CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO |
| PubChem CID | 123976 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 402.65 |
| Hac(Computed by SwissADME) | 29 |
| Volume(Computed by ADMETlab 2.0) | 456.266 |
| Density(Computed by ADMETlab 2.0) | 0.882 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 4 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 20 |
| Flexibility(Computed by ADMETlab 2.0) | 0.3 |
| Stero Centers(Computed by ADMETlab 2.0) | 9 |
| LogS(Computed by ADMETlab 2.0) | -6.172 |
| LogD(Computed by ADMETlab 2.0) | 5.032 |
| logP(Computed by ADMETlab 2.0) | 6.099 |
| TPSA(Computed by SwissADME) | 40.46 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| 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) | -3.69 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |