CAS RN: 98510-20-4
1,3,5-O-methylidyne-myo-inositol
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: LINO906480
98510-20-4 / 2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol
Basic Information
CAS
98510-20-4
Multi CAS
No
Molecular Formula
C7H10O6
Molecular Weight
190.150000
Exact Mass
190.047738
InChI
InChI=1S/C7H10O6/c8-1-4-2(9)6-3(10)5(1)12-7(11-4)13-6/h1-10H
InChIKey
WJJFNSGWGPSKAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
36.43
TPSA
88.38
LogP / Solubility
WLOGP
-2.45
MLOGP
-2.16
XLogP3
-2.3
Consensus LogP
-2.3
Log S (ESOL)
0.53
Class (ESOL)
Highly soluble
Log S (Ali)
0.65
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.14
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)
-5.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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