Basic information about inhibitors

IPAD-DB ID	C00559
Name	Tauroursodeoxycholic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 6 H 4 5 N O 6 S
Molecular Weight	499.7g/mol
IUPAC Name	2-[[(4R)-4-[(3R, 5S, 7S, 8R, 9S, 10S, 13R, 14S, 17R)-3, 7-dihydroxy-10, 13-dimethyl-2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 14, 15, 16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
InChI	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31, 32)33)19-5-6-20-24-21(9-11-26(19, 20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22, 24, 28-29H, 4-15H2, 1-3H3, (H, 27, 30)(H, 31, 32, 33)/t16-, 17+, 18-, 19-, 20+, 21+, 22+, 24+, 25+, 26-/m1/s1
InChIKey	BHTRKEVKTKCXOH-LBSADWJPSA-N
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
PubChem CID	9848818
DrugBank Accession Number	-
CAS Registry Number	14605-22-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Inhibit Aβ-induced apoptosis in PC12 cells, inhibit Aβ-induced p53 stabilization via the Mdm-2 protein, modulate Aβ-induced expression of Bcl-2 family proteins
Research Models	In PC12 cells
Main Source	Bear bile
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	499.7
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	503.637
Density(Computed by ADMETlab 2.0)	0.991
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.348
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-2.575
LogD(Computed by ADMETlab 2.0)	1.554

ADMET properties

logP(Computed by ADMETlab 2.0)	0.424
TPSA(Computed by SwissADME)	132.31
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-8.13

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56