![CAS 1258326-97-4 (1S)-2,2′,3,3′-tetrahydro-6,6′-diiodo-1,1′-Spirobi[1H-indene]-7,7′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258326-97-4.gif)
CAS RN: 1258326-97-4
(1S)-2,2′,3,3′-tetrahydro-6,6′-diiodo-1,1′-Spirobi[1H-indene]-7,7′-diol
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1258326-97-4
- Purity/Analytical Methods: >99.0%
1258326-97-4 / 5,5'-diiodo-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
Basic Information
CAS
1258326-97-4
Multi CAS
No
Molecular Formula
C17H14I2O2
Molecular Weight
504.100000
Exact Mass
503.908320
SMILES
C1CC2(CCC3=C2C(=C(C=C3)I)O)C4=C1C=CC(=C4O)I
InChI
InChI=1S/C17H14I2O2/c18-11-3-1-9-5-7-17(13(9)15(11)20)8-6-10-2-4-12(19)16(21)14(10)17/h1-4,20-21H,5-8H2
InChIKey
BYYDHNLIIVTOMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
H-bond acceptors
2
H-bond donors
2
Molar refractivity
99.07
TPSA
40.46
LogP / Solubility
WLOGP
4.49
MLOGP
3.98
XLogP3
5.4
Consensus LogP
4.62
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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