Basic information about inhibitors

IPAD-DB ID	C00974
Name	Vitamin E
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 5 0 O 2
Molecular Weight	430.7 g/mol
IUPAC Name	(2R)-2, 5, 7, 8-tetramethyl-2-[(4R, 8R)-4, 8, 12-trimethyltridecyl]-3, 4-dihydrochromen-6-ol
InChI	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22, 30H, 9-19H2, 1-8H3/t21-, 22-, 29-/m1/s1
InChIKey	GVJHHUAWPYXKBD-IEOSBIPESA-N
Canonical SMILES	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
PubChem CID	14985
DrugBank Accession Number	DB00163
CAS Registry Number	21590

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	430.71
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	502.698
Density(Computed by ADMETlab 2.0)	0.856
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	2
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	1.091
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-6.5
LogD(Computed by ADMETlab 2.0)	6.351

ADMET properties

logP(Computed by ADMETlab 2.0)	9.624
TPSA(Computed by SwissADME)	29.46
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	12

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)	-1.33

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55