Basic information about inhibitors

IPAD-DB ID	S00173
Name	Resorcinarene
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 5 2 H 7 2 O 1 2
Molecular Weight	889.1 g/mol
IUPAC Name	2, 8, 14, 20-tetraethyl-5, 11, 17, 23-tetrakis(propoxymethyl)pentacyclo[19.3.1.13, 7.19, 13.115, 19]octacosa-1(25), 3(28), 4, 6, 9(27), 10, 12, 15, 17, 19(26), 21, 23-dodecaene-4, 6, 10, 12, 16, 18, 22, 24-octol
InChI	InChI=1S/C52H72O12/c1-9-17-61-25-41-45(53)33-21-34(46(41)54)30(14-6)36-23-38(50(58)43(48(36)56)27-63-19-11-3)32(16-8)40-24-39(51(59)44(52(40)60)28-64-20-12-4)31(15-7)37-22-35(29(33)13-5)47(55)42(49(37)57)26-62-18-10-2/h21-24, 29-32, 53-60H, 9-20, 25-28H2, 1-8H3
InChIKey	FTAONWMEYWDFTM-UHFFFAOYSA-N
Canonical SMILES	CCCOCC1=C(C2=CC(=C1O)C(C3=CC(=C(C(=C3O)COCCC)O)C(C4=C(C(=C(C(=C4)C(C5=C(C(=C(C(=C5)C2CC)O)COCCC)O)CC)O)COCCC)O)CC)CC)O
PubChem CID	12156652
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	Aβ1-42
Effects	The higher concentration of resorcinarene, the more effective the inhibition of Ab fibrillation
Research Models	Docking simulations and MD simulations, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	889.12
Hac(Computed by SwissADME)	64
Volume(Computed by ADMETlab 2.0)	939.011
Density(Computed by ADMETlab 2.0)	0.946
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	24
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	32
Flexibility(Computed by ADMETlab 2.0)	0.625
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.964
LogD(Computed by ADMETlab 2.0)	4.15

ADMET properties

logP(Computed by ADMETlab 2.0)	8.828
TPSA(Computed by SwissADME)	198.76
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	20

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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-4.26

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	2
Muegge(Computed by SwissADME)	6
Bioavailability Score(Computed by SwissADME)	0.17