Basic information about inhibitors

IPAD-DB ID	S00184
Name	DHA
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 7 H 1 0 O 8
Molecular Weight	222.15g/mol
IUPAC Name	(4R, 5R, 6S)-2, 4, 5-trihydroxyoxane-2, 6-dicarboxylic acid
InChI	InChI=1S/C7H10O8/c8-2-1-7(14, 6(12)13)15-4(3(2)9)5(10)11/h2-4, 8-9, 14H, 1H2, (H, 10, 11)(H, 12, 13)/t2-, 3-, 4+, 7?/m1/s1
InChIKey	ZJDMTWUYUXJUEE-BMJXUZCVSA-N
Canonical SMILES	C1C(C(C(OC1(C(=O)O)O)C(=O)O)O)O
PubChem CID	15608515
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	Prominent inhibit Aβ1-42 fibril formation at 30 μM
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	222.15
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	186.121
Density(Computed by ADMETlab 2.0)	1.193
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-0.833
LogD(Computed by ADMETlab 2.0)	-0.704

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.645
TPSA(Computed by SwissADME)	144.52
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-9.06

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56