Basic information about inhibitors

IPAD-DB ID	C01221
Name	Transilitin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 2 O 7
Molecular Weight	316.26 g/mol
IUPAC Name	2-(3, 4-dihydroxyphenyl)-7, 8-dihydroxy-3-methoxychromen-4-one
InChI	InChI=1S/C16H12O7/c1-22-16-12(20)8-3-5-10(18)13(21)15(8)23-14(16)7-2-4-9(17)11(19)6-7/h2-6, 17-19, 21H, 1H3
InChIKey	WGIWCQHSJILTOY-UHFFFAOYSA-N
Canonical SMILES	COC1=C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
PubChem CID	44258702
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	αSA53T
Effects	Significant Inhibition of αSA53T Amyloid Fibril Formation, interaction of these compounds with αSA53T inhibited the neurotoxicity of the resultant fibrils toward PC12 cells in vitro.
Research Models	In PC12 cells, molecular docking, in vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	316.26
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	300.063
Density(Computed by ADMETlab 2.0)	1.053
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)	0.111
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.831
LogD(Computed by ADMETlab 2.0)	1.963

ADMET properties

logP(Computed by ADMETlab 2.0)	2.231
TPSA(Computed by SwissADME)	120.36
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	2

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)	-6.85

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