Basic information about inhibitors

IPAD-DB ID	D00087
Name	Bexarotene
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 8 O 2
Molecular Weight	348.5 g/mol
IUPAC Name	4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
InChI	InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
InChIKey	NAVMQTYZDKMPEU-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
PubChem CID	82146
DrugBank Accession Number	DB00307
CAS Registry Number	153559-49-0

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42
Effects	Delay Aβ42 fibril formation, specifically inhibit the primary nucleation of Aβ42 aggregation
Research Models	In C. elegans, Kinetic Study
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	348.48
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	394.48
Density(Computed by ADMETlab 2.0)	0.883
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.158
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.425
LogD(Computed by ADMETlab 2.0)	4.74

ADMET properties

logP(Computed by ADMETlab 2.0)	6.85
TPSA(Computed by SwissADME)	37.3
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.03

Druglikeness

Lipinski(Computed by SwissADME)	1
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)	0.85