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CAS 145022-92-0 Tauro–muricholic Acid (sodium salt) molecular structure lightbox
CAS RN: 145022-92-0

Tauro–muricholic Acid (sodium salt)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260609 1mg In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS145022-92-0
  • Purity/Analytical Methods: >99.0%
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145022-92-0 / sodium 2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]ethanesulfonate

Standard CAS: 145022-92-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145022-92-0
Multi CAS
No
Molecular Formula
C26H44NNaO7S
Molecular Weight
537.700000
Exact Mass
537.273618
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@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
InChI
InChI=1S/C26H45NO7S.Na/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31;/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34);/q;+1/p-1/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-;/m1./s1
InChIKey
NYXROOLWUZIWRB-GPHZYVDLSA-M

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
129.98
TPSA
146.99

LogP / Solubility

WLOGP
-0.97
MLOGP
-0.81
XLogP3
-0.97
Consensus LogP
-0.92
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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