CAS RN: 52050-17-6
GLUCOPSYCHOSINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS52050-17-6
- Purity/Analytical Methods: >99.0%
52050-17-6 / 2-(2-amino-3-hydroxyoctadec-4-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
52050-17-6
Multi CAS
Yes
Molecular Formula
C24H47NO7
Molecular Weight
461.600000
Exact Mass
461.335253
InChI
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1
InChIKey
HHJTWTPUPVQKNA-JIAPQYILSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.92
Rotatable bonds
18
H-bond acceptors
8
H-bond donors
6
Molar refractivity
123.92
TPSA
145.63
LogP / Solubility
WLOGP
1.75
MLOGP
1.57
XLogP3
3.7
Consensus LogP
2.34
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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