CAS RN: 60077-46-5
Secologanic acid
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS60077-46-5
- Purity/Analytical Methods: >99.0%
60077-46-5 / (4aS,5R,6S)-5-ethenyl-3-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
Basic Information
CAS
60077-46-5
Multi CAS
Yes
Molecular Formula
C16H22O10
Molecular Weight
374.340000
Exact Mass
374.121297
InChI
InChI=1S/C16H22O10/c1-2-6-7-3-10(18)25-14(22)8(7)5-23-15(6)26-16-13(21)12(20)11(19)9(4-17)24-16/h2,5-7,9-13,15-21H,1,3-4H2/t6-,7+,9-,10?,11-,12+,13-,15+,16+/m1/s1
InChIKey
LCTYGGXMQYUYHL-UEMOXOMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
81.7
TPSA
155.14
LogP / Solubility
WLOGP
-2.27
MLOGP
-1.98
XLogP3
-1.4
Consensus LogP
-1.88
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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