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CAS 474-74-8 N-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]-(9CI) Glycine molecular structure lightbox
CAS RN: 474-74-8

N-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]-(9CI) Glycine

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  • Product code: starshine_CAS474-74-8
  • Purity/Analytical Methods: >99.0%
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474-74-8 / 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]acetic acid

Standard CAS: 474-74-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
474-74-8
Multi CAS
Yes
Molecular Formula
C26H43NO4
Molecular Weight
433.600000
Exact Mass
433.319209
InChI
InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKey
XBSQTYHEGZTYJE-OETIFKLTSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
120.27
TPSA
86.63

LogP / Solubility

WLOGP
4.62
MLOGP
4.1
XLogP3
5.6
Consensus LogP
4.77
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

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

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