Basic information about inhibitors

IPAD-DB ID	S00171
Name	Cucurbit[7]uril
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 4 2 H 4 4 N 2 8 O 1 5
Molecular Weight	1181.0 g/mol
IUPAC Name	3, 5, 8, 10, 13, 15, 18, 20, 23, 25, 28, 30, 33, 35, 36, 38, 40, 42, 46, 48, 50, 52, 54, 56, 58, 60, 62, 64-octacosazadocosacyclo[30.3.3.36, 7.311, 12.316, 17.321, 22.326, 27.22, 36.231, 38.13, 35.15, 8.110, 13.115, 18.120, 23.125, 28.130, 33.140, 46.142, 64.148, 50.152, 54.156, 58.160, 62]heptacontane-39, 41, 43, 44, 45, 47, 49, 51, 53, 55, 57, 59, 61, 63-tetradecone;hydrate
InChI	InChI=1S/C42H42N28O14.H2O/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;/h15-28H, 1-14H2;1H2
InChIKey	CRKPJORPQKPWFY-UHFFFAOYSA-N
Canonical SMILES	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O.O
PubChem CID	129760798
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ25-35
Effects	Inhibit Aβ25–35 amyloid aggregation
Research Models	Docking study, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)	940.808
Density(Computed by ADMETlab 2.0)	1.235
nRing(Computed by ADMETlab 2.0)	21
MaxRing(Computed by ADMETlab 2.0)	28
nHet(Computed by ADMETlab 2.0)	42
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	105
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.828
LogD(Computed by ADMETlab 2.0)	-1.975

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.417
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

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