Basic information about inhibitors

IPAD-DB ID	C01298
Name	Taxifolin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 2 O 7
Molecular Weight	304.25g/mol
IUPAC Name	(2R, 3R)-2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-2, 3-dihydrochromen-4-one
InChI	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5, 14-19, 21H/t14-, 15+/m0/s1
InChIKey	CXQWRCVTCMQVQX-LSDHHAIUSA-N
Canonical SMILES	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
PubChem CID	439533
DrugBank Accession Number	-
CAS Registry Number	480-18-2, 24198-97-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	23.9%（BACE1）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit BACE1, reduce oxidative stress through scavenging activity
Research Models	QSAR model, in vitro
Main Source	Taxus chinensis
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	304.25
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	285.403
Density(Computed by ADMETlab 2.0)	1.065
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.056
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.662
LogD(Computed by ADMETlab 2.0)	-0.142

ADMET properties

logP(Computed by ADMETlab 2.0)	1.19
TPSA(Computed by SwissADME)	127.45 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	-7.48 cm/s

Druglikeness

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