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CAS 117609-50-4 Tauroursodeoxycholate dihydrate molecular structure lightbox
CAS RN: 117609-50-4

Tauroursodeoxycholate dihydrate

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250726 100mg In stock Shanghai Inquiry
Batchno.20250614 250mg Out of stock Inquiry
Batchno.20250220 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS117609-50-4
  • Purity/Analytical Methods: >99.0%
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117609-50-4 / 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;dihydrate

Tauroursodeoxycholic acid dihydrate | U7XRV7RZ1I | UNII-U7XRV7RZ1I

Standard CAS: 117609-50-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117609-50-4
Multi CAS
Yes
Molecular Formula
C26H49NO8S
Molecular Weight
535.700000
Exact Mass
535.317889
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.O
InChI
InChI=1S/C26H45NO6S.2H2O/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);2*1H2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;;/m1../s1
InChIKey
BNXLUNVCHFIPFY-GUBAPICVSA-N
Synonyms
Tauroursodeoxycholic acid dihydrate U7XRV7RZ1I UNII-U7XRV7RZ1I TAURURSODIOL DIHYDRATE URSODOXICOLTAURINE DIHYDRATE

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
4
Molar refractivity
137.66
TPSA
186.93

LogP / Solubility

WLOGP
1.75
MLOGP
1.58
XLogP3
1.75
Consensus LogP
1.69
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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