CAS RN: 2862-03-5
2-(3-ACETAMIDO-2-BENZYL-4,6,OBENZYLIDENE-ALPHA-D-GLUCOPYRNOSID-4-YLOXY)PROPIONIC ACID
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS2862-03-5
- Purity/Analytical Methods: >99.0%
2862-03-5 / 2-[(7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid
Basic Information
CAS
2862-03-5
Multi CAS
Yes
Molecular Formula
C25H29NO8
Molecular Weight
471.500000
Exact Mass
471.189317
InChI
InChI=1S/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)
InChIKey
JPPMVSNCFXDOJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
119.48
TPSA
112.55
LogP / Solubility
WLOGP
2.41
MLOGP
2.15
XLogP3
1.9
Consensus LogP
2.15
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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