Basic information about inhibitors

IPAD-DB ID	C00813
Name	Baicalein
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 0 O 5
Molecular Weight	270.24 g/mol
IUPAC Name	5, 6, 7-trihydroxy-2-phenylchromen-4-one
InChI	InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7, 17-19H
InChIKey	FXNFHKRTJBSTCS-UHFFFAOYSA-N
Canonical SMILES	O=C1C=C(C2=CC=CC=C2)OC3=C1C(O)=C(C(O)=C3)O
PubChem CID	5281605
DrugBank Accession Number	DB16101
CAS Registry Number	491-67-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ17-36
Effects	(1) Revealing the binding of curcumin to hydrophobic residues near the N- and C-terminals of Aβ17–36 aggregates, thereby inhibiting Aβ aggregation, (2) redirect Aβ(17–36) from a fibrillar aggregate to an unstructured oligomer, (3) curcumin bind only to the hydrophobic residues near peptide termini, (4) the inhibition effect of curcumin is non-specific to the peptide sequence,
Research Models	(1) Discontinuous molecular dynamics (DMD) simulations, (2) A coarse-grained model for peptide and inhibitor,
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	270.24
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	265.186
Density(Computed by ADMETlab 2.0)	1.018
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	5
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)	0
LogS(Computed by ADMETlab 2.0)	-3.441
LogD(Computed by ADMETlab 2.0)	2.248

ADMET properties

logP(Computed by ADMETlab 2.0)	3.215
TPSA(Computed by SwissADME)	90.90 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	3
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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.80 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