Basic information about inhibitors

IPAD-DB ID	C00488
Name	Tanshinone l
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 2 O 3
Molecular Weight	276.3g/mol
IUPAC Name	1, 6-dimethylnaphtho[1, 2-g][1]benzofuran-10, 11-dione
InChI	InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H, 1-2H3
InChIKey	AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Canonical SMILES	CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
PubChem CID	114917
DrugBank Accession Number	-
CAS Registry Number	568-73-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Amylin Amyloid
Effects	-
Research Models	-
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	276.29
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	288.301
Density(Computed by ADMETlab 2.0)	0.958
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.828
LogD(Computed by ADMETlab 2.0)	3.34

ADMET properties

logP(Computed by ADMETlab 2.0)	4.234
TPSA(Computed by SwissADME)	47.28
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.37

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