Basic information about inhibitors

IPAD-DB ID	S01217
Name	Trehalose
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 2 2 O 1 1
Molecular Weight	342.30 g/mol
IUPAC Name	(2R, 3S, 4S, 5R, 6R)-2-(hydroxymethyl)-6-[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3, 4, 5-triol
InChI	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H, 1-2H2/t3-, 4-, 5-, 6-, 7+, 8+, 9-, 10-, 11-, 12-/m1/s1
InChIKey	HDTRYLNUVZCQOY-LIZSDCNHSA-N
Canonical SMILES	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
PubChem CID	7427
DrugBank Accession Number	-
CAS Registry Number	99-20-7

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	HTT
Effects	Inhibit poly-glutamine-mediated protein aggregation, reduce aggregate formation and toxicity,
Research Models	In vitro, in R6/2 mouse
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	342.3
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	295.688
Density(Computed by ADMETlab 2.0)	1.157
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	0.065
LogD(Computed by ADMETlab 2.0)	-2.407

ADMET properties

logP(Computed by ADMETlab 2.0)	-3.279
TPSA(Computed by SwissADME)	189.53
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	4

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)	-11.36

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17