CAS RN: 6009-98-9
TAUROCHENODEOXYCHOLIC ACID SODIUM SALT
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS6009-98-9
- Purity/Analytical Methods: >99.0%
6009-98-9 / sodium 2-[4-(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)pentanoylamino]ethanesulfonate
Basic Information
CAS
6009-98-9
Multi CAS
Yes
Molecular Formula
C26H44NNAO6S
Molecular Weight
521.700000
Exact Mass
521.278704
InChI
InChI=1S/C26H45NO6S.Na/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);/q;+1/p-1
InChIKey
IYPNVUSIMGAJFC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
128.59
TPSA
126.76
LogP / Solubility
WLOGP
0.06
MLOGP
0.09
XLogP3
0.06
Consensus LogP
0.07
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-5.86
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
8
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