CAS RN: 640-79-9
Glycochenodeoxycholic Acid
Product Availability
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS640-79-9
- Purity/Analytical Methods: >99.0%
640-79-9 / 2-[[(4R)-4-[(3R,5S,7R,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]acetic acid
Basic Information
CAS
640-79-9
Multi CAS
Yes
Molecular Formula
C26H43NO5
Molecular Weight
449.600000
Exact Mass
449.314123
InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey
GHCZAUBVMUEKKP-GYPHWSFCSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
121.66
TPSA
106.86
LogP / Solubility
WLOGP
3.59
MLOGP
3.19
XLogP3
4.3
Consensus LogP
3.69
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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