Detailed Information for C00566

Basic information about inhibitors

IPAD-DB ID C00566
Name Bexarotene
Category Natural compounds
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
Effects -
Research Models -
Main Source -
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