Basic information about inhibitors

IPAD-DB ID	C00652
Name	CoQ10
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 9 H 9 0 O 4
Molecular Weight	863.3 g/mol
IUPAC Name	2-[(2E, 6E, 10E, 14E, 18E, 22E, 26E, 30E, 34E)-3, 7, 11, 15, 19, 23, 27, 31, 35, 39-decamethyltetraconta-2, 6, 10, 14, 18, 22, 26, 30, 34, 38-decaenyl]-5, 6-dimethoxy-3-methylcyclohexa-2, 5-diene-1, 4-dione
InChI	InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24, 26, 28, 30, 32, 34, 36, 38, 40, 42H, 15-23, 25, 27, 29, 31, 33, 35, 37, 39, 41, 43H2, 1-14H3/b45-26+, 46-28+, 47-30+, 48-32+, 49-34+, 50-36+, 51-38+, 52-40+, 53-42+
InChIKey	ACTIUHUUMQJHFO-UPTCCGCDSA-N
Canonical SMILES	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
PubChem CID	5281915
DrugBank Accession Number	DB09270
CAS Registry Number	303-98-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	CoQ10 dose-dependently inhibited fAβ formation from fresh Aβ, as well as destabilizing preformed fAβ in vitro
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	863.34
Hac(Computed by SwissADME)	63
Volume(Computed by ADMETlab 2.0)	1018.714
Density(Computed by ADMETlab 2.0)	0.847
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	1.765
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.183
LogD(Computed by ADMETlab 2.0)	8.575

ADMET properties

logP(Computed by ADMETlab 2.0)	18.811
TPSA(Computed by SwissADME)	52.6
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

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)	2.22

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.85