CAS RN: 66900-93-4
1,2-O-Isopropylidene-beta-D-fructopyrase
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS66900-93-4
- Purity/Analytical Methods: >99.0%
66900-93-4 / (5S,6S,7R,8R)-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decane-6,7,8-triol
Basic Information
CAS
66900-93-4
Multi CAS
Yes
Molecular Formula
C9H16O6
Molecular Weight
220.220000
Exact Mass
220.094688
InChI
InChI=1S/C9H16O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKey
NCPKAWHTYZABFG-JAKMQLQISA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
47.82
TPSA
88.38
LogP / Solubility
WLOGP
-1.42
MLOGP
-1.25
XLogP3
-1.8
Consensus LogP
-1.49
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.09
Class (SILICOS-IT)
Highly 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)
-5.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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