Basic information about inhibitors

IPAD-DB ID	D00011
Name	Filipin III
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 3 5 H 5 8 O 1 1
Molecular Weight	654.8 g/mol
IUPAC Name	(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
InChI	InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1
InChIKey	IMQSIXYSKPIGPD-YQRUMEKGSA-N
Canonical SMILES	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O
PubChem CID	6433194
DrugBank Accession Number	-
CAS Registry Number	480-49-9

Biological activity data

Ki	-
EC50	-
IC50	14.6 μM (Aβ ), >200 μM (Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Tau Filament
Effects
Research Models	In vitro, Escherichia coli BL21 (DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	654.83
Hac(Computed by SwissADME)	46
Volume(Computed by ADMETlab 2.0)	686.233
Density(Computed by ADMETlab 2.0)	0.954
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	28
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.172
Stero Centers(Computed by ADMETlab 2.0)	11
LogS(Computed by ADMETlab 2.0)	-3.284
LogD(Computed by ADMETlab 2.0)	-0.233

ADMET properties

logP(Computed by ADMETlab 2.0)	0.838
TPSA(Computed by SwissADME)	208.37
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	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)	-8.01

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17