IPAD-DB ID | D00127 |
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 |