IPAD-DB ID | C00616 |
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 |
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 |
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) |
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 |
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 |