Basic information about inhibitors

IPAD-DB ID	C00957
Name	Rhodosin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 2 0 O 7
Molecular Weight	300.30g/mol
IUPAC Name	(2R, 3S, 4S, 5R, 6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3, 4, 5-triol
InChI	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4, 10-19H, 5-7H2/t10-, 11-, 12+, 13-, 14-/m1/s1
InChIKey	ILRCGYURZSFMEG-RKQHYHRCSA-N
Canonical SMILES	C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O
PubChem CID	159278
DrugBank Accession Number	-
CAS Registry Number	10338-51-9

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)	300.3
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	287.21
Density(Computed by ADMETlab 2.0)	1.045
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.417
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-0.902
LogD(Computed by ADMETlab 2.0)	-0.292

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.226
TPSA(Computed by SwissADME)	119.61
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	5

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.88

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55