Basic information about inhibitors

IPAD-DB ID	C00743
Name	Tanshinone IIA (TS2)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	1, 6, 6-trimethyl-6, 7, 8, 9-tetrahydrophenanthro[1, 2-b]furan-10, 11-dione
InChI	InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13, 2)3)15(12)17(21)16(20)14(10)18/h6-7, 9H, 4-5, 8H2, 1-3H3
InChIKey	HYXITZLLTYIPOF-UHFFFAOYSA-N
Canonical SMILES	O=C1C2=C(OC=C2C)C3=CC=C4C(C)(C)CCCC4=C3C1=O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	The cell viability data show that the coincubation of Aβ with a very small amount of TSs enables protection of cultured cells from Aβ-induced toxicity by ∼71.3% for TS2
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Inhibit amyloid formation by Aβ in vitro, (2)Tanshinones disassemble Aβ fibrils in vitro,
Research Models	SH-SY5Y cells, in-vitro, molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	294.34
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	310.87
Density(Computed by ADMETlab 2.0)	0.946
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)	-6.759
LogD(Computed by ADMETlab 2.0)	3.877

ADMET properties

logP(Computed by ADMETlab 2.0)	4.25
TPSA(Computed by SwissADME)	47.28 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.02 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