| IPAD-DB ID | D00096 |
| Name | 1,1,1,2,2-pentafluoro-7-phenylheptan-3-one |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 3 H 1 3 F 5 O |
| Molecular Weight | 280.23 |
| IUPAC Name | 1,1,1,2,2-pentafluoro-7-phenylheptan-3-one |
| InChI | InChI=1S/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2 |
| InChIKey | ROPVXAWEVYWEQY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCCCC(=O)C(C(F)(F)F)(F)F |
| PubChem CID | 24995215 |
| 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) | 280.23 |
| Hac(Computed by SwissADME) | 19 |
| Volume(Computed by ADMETlab 2.0) | 253.43 |
| Density(Computed by ADMETlab 2.0) | 1.105 |
| 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) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 1 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.601 |
| LogD(Computed by ADMETlab 2.0) | 3.454 |
| logP(Computed by ADMETlab 2.0) | 3.735 |
| TPSA(Computed by SwissADME) | 17.07 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | Yes |
| 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) | -4.8 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |