![CAS 930784-50-2 (1R)- 2,2′,3,3′-tetrahydro-6,6′-diiodo-7,7′-bis(MethoxyMethoxy)-1,1′-Spirobi[1H-indene] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/930784-50-2.gif)
CAS RN: 930784-50-2
(1R)- 2,2′,3,3′-tetrahydro-6,6′-diiodo-7,7′-bis(MethoxyMethoxy)-1,1′-Spirobi[1H-indene]
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS930784-50-2
- Purity/Analytical Methods: >99.0%
930784-50-2 / 5,5'-diiodo-4,4'-bis(methoxymethoxy)-3,3'-spirobi[1,2-dihydroindene]
Basic Information
CAS
930784-50-2
Multi CAS
No
Molecular Formula
C21H22I2O4
Molecular Weight
592.200000
Exact Mass
591.960750
InChI
InChI=1S/C21H22I2O4/c1-24-11-26-19-15(22)5-3-13-7-9-21(17(13)19)10-8-14-4-6-16(23)20(18(14)21)27-12-25-2/h3-6H,7-12H2,1-2H3
InChIKey
HPTHSIWHIOFVGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
120.75
TPSA
36.92
LogP / Solubility
WLOGP
5.04
MLOGP
4.48
XLogP3
5.9
Consensus LogP
5.14
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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