CAS RN: 13403-14-0
.beta.-D-Fructofuranoside, methyl
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS13403-14-0
- Purity/Analytical Methods: >99.0%
13403-14-0 / (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol
Basic Information
CAS
13403-14-0
Multi CAS
No
Molecular Formula
C7H14O6
Molecular Weight
194.180000
Exact Mass
194.079038
SMILES
CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
InChI
InChI=1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKey
JPHVNZOOBXUCDJ-MVIOUDGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
40.8
TPSA
99.38
LogP / Solubility
WLOGP
-2.57
MLOGP
-2.26
XLogP3
-1.6
Consensus LogP
-2.14
Log S (ESOL)
0.77
Class (ESOL)
Highly soluble
Log S (Ali)
0.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.85
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)
-5.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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