Detailed Information for C00518

Basic information about inhibitors

IPAD-DB ID C00518
Name Scyllo-inositol
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 6 H 1 2 O 6
Molecular Weight 180.16 g/mol
IUPAC Name cyclohexane-1, 2, 3, 4, 5, 6-hexol
InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChIKey CDAISMWEOUEBRE-UHFFFAOYSA-N
Canonical SMILES C1(C(C(C(C(C1O)O)O)O)O)O
PubChem CID 892
DrugBank Accession Number -
CAS Registry Number 551-72-4

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity Decreased neuronal toxicity
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects (1) Scyllo-Inositol stabilized a small conformer of Aβ42 in vitro, neutralized cell derived Aβ trimers and promoted low molecular weight Aβ species in vivo,
Research Models -
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 180.16
Hac(Computed by SwissADME) 12
Volume(Computed by ADMETlab 2.0) 156.517
Density(Computed by ADMETlab 2.0) 1.15
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 6
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 6
Flexibility(Computed by ADMETlab 2.0) 0
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -0.353
LogD(Computed by ADMETlab 2.0) -2.328

ADMET properties

logP(Computed by ADMETlab 2.0) -3.057
TPSA(Computed by SwissADME) 121.38
Hbond Acceptor(Computed by SwissADME) 6
Hbond Donor(Computed by SwissADME) 6
Rotatable Bonds(Computed by SwissADME) 0

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) -10.03

Druglikeness

Lipinski(Computed by SwissADME) 1
Ghose(Computed by SwissADME) 2
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 3
Bioavailability Score(Computed by SwissADME) 0.55