Detailed Information for S00200

Basic information about inhibitors

IPAD-DB ID S00200
Name F2
Category Synthetic compounds
2D Structure
3D Structure
Molecular Formula F 2
Molecular Weight 37.99680633 g/mol
IUPAC Name molecular fluorine
InChI InChI=1S/F2/c1-2
InChIKey PXGOKWXKJXAPGV-UHFFFAOYSA-N
Canonical SMILES FF
PubChem CID 24524
DrugBank Accession Number -
CAS Registry Number 7782-41-4

Biological activity data

Ki -
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein Aβ1-42
Effects (1)VPP affected the aggregation of metal-free Aβ40/Aβ42,
Research Models Neuro-2a cells
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 38
Hac(Computed by SwissADME) 2
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME) 0
Hbond Acceptor(Computed by SwissADME) 6
Hbond Donor(Computed by SwissADME) 2
Rotatable Bonds(Computed by SwissADME) 0

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
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) Yes
CYP2C9 Inhibitor(Computed by SwissADME) Yes
CYP2D6 Inhibitor(Computed by SwissADME) Yes
CYP3A4 Inhibitor(Computed by SwissADME) Yes
log Kp(Skin Permeation)(Computed by SwissADME) -7.03

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 1
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 0
Bioavailability Score(Computed by SwissADME) 0.55