Basic information about inhibitors

IPAD-DB ID	S00100
Name	Acarbose
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 4 3 N O 1 8
Molecular Weight	645.6 g/mol
IUPAC Name	(3R, 4R, 5S, 6R)-5-[(2R, 3R, 4R, 5S, 6R)-5-[(2R, 3R, 4S, 5S, 6R)-3, 4-dihydroxy-6-methyl-5-[[(1S, 4R, 5S, 6S)-4, 5, 6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3, 4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2, 3, 4-triol
InChI	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2, 6, 8-39H, 3-5H2, 1H3/t6-, 8+, 9-, 10-, 11-, 12-, 13+, 14+, 15+, 16-, 17-, 18-, 19-, 20-, 21-, 22-, 23?, 24-, 25-/m1/s1
InChIKey	XUFXOAAUWZOOIT-UGEKTDRHSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
PubChem CID	41774
DrugBank Accession Number	-
CAS Registry Number	56180-94-0

Biological activity data

Ki	-
EC50
IC50	442.4 μM(α-glcosidase)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects
Research Models	In Vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	645.6
Hac(Computed by SwissADME)	44
Volume(Computed by ADMETlab 2.0)	573.315
Density(Computed by ADMETlab 2.0)	1.125
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	19
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.375
Stero Centers(Computed by ADMETlab 2.0)	19
LogS(Computed by ADMETlab 2.0)	0.377
LogD(Computed by ADMETlab 2.0)	-2.523

ADMET properties

logP(Computed by ADMETlab 2.0)	-4.37
TPSA(Computed by SwissADME)	321.17
Hbond Acceptor(Computed by SwissADME)	19
Hbond Donor(Computed by SwissADME)	14
Rotatable Bonds(Computed by SwissADME)	9

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)	-16.29

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17