Basic information about inhibitors

IPAD-DB ID	D00422
Name	2,3-bis(3'-hydroxybenzyl)butyrolactone
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 8 O 4
Molecular Weight	298.3
IUPAC Name	3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one
InChI	InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2
InChIKey	HVDGDHBAMCBBLR-UHFFFAOYSA-N
Canonical SMILES	C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
PubChem CID	123917
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	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	298.33
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	310.921
Density(Computed by ADMETlab 2.0)	0.959
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.222
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.201
LogD(Computed by ADMETlab 2.0)	3.206

ADMET properties

logP(Computed by ADMETlab 2.0)	3.19
TPSA(Computed by SwissADME)	66.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.76

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