Basic information about inhibitors

IPAD-DB ID	C01080
Name	NDGA
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 2 2 O 4
Molecular Weight	302.4g/mol
IUPAC Name	4-[4-(3, 4-dihydroxyphenyl)-2, 3-dimethylbutyl]benzene-1, 2-diol
InChI	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6, 9-12, 19-22H, 7-8H2, 1-2H3
InChIKey	HCZKYJDFEPMADG-UHFFFAOYSA-N
Canonical SMILES	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
PubChem CID	4534
DrugBank Accession Number	-
CAS Registry Number	500-38-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	S-Shaped Aβ42
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	302.36
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	322.113
Density(Computed by ADMETlab 2.0)	0.938
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	2
nHet(Computed by ADMETlab 2.0)	4
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)	2
LogS(Computed by ADMETlab 2.0)	-3.172
LogD(Computed by ADMETlab 2.0)	3.588

ADMET properties

logP(Computed by ADMETlab 2.0)	3.441
TPSA(Computed by SwissADME)	80.92
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	4
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)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.08

Druglikeness

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