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CAS 6042-32-6 TAUROLITHOCHOLIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 6042-32-6

TAUROLITHOCHOLIC ACID SODIUM SALT

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250923 5mg / 25mg / 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250512 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS6042-32-6
  • Purity/Analytical Methods: >99.0%
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6042-32-6 / sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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: 6042-32-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6042-32-6
Multi CAS
Yes
Molecular Formula
C26H44NNAO5S
Molecular Weight
505.700000
Exact Mass
505.283789
InChI
InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1
InChIKey
YAERYJYXPRIDTO-HRHHVWJRSA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
127.2
TPSA
106.53

LogP / Solubility

WLOGP
1.09
MLOGP
0.99
XLogP3
1.09
Consensus LogP
1.06
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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