![CAS 1435948-37-0 (R)-2,2′,3,3′-Tetrahydro-6,6′-bis(2,4,6-trimethylphenyl)-1,1′-spirobi[1H-indene]-7,7′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1435948-37-0.gif)
CAS RN: 1435948-37-0
(R)-2,2′,3,3′-Tetrahydro-6,6′-bis(2,4,6-trimethylphenyl)-1,1′-spirobi[1H-indene]-7,7′-diol
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS1435948-37-0
- Purity/Analytical Methods: >99.0%
1435948-37-0 / 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
Basic Information
CAS
1435948-37-0
Multi CAS
No
Molecular Formula
C35H36O2
Molecular Weight
488.700000
Exact Mass
488.271530
SMILES
CC1=CC(=C(C(=C1)C)C2=C(C3=C(CCC34CCC5=C4C(=C(C=C5)C6=C(C=C(C=C6C)C)C)O)C=C2)O)C
InChI
InChI=1S/C35H36O2/c1-19-15-21(3)29(22(4)16-19)27-9-7-25-11-13-35(31(25)33(27)36)14-12-26-8-10-28(34(37)32(26)35)30-23(5)17-20(2)18-24(30)6/h7-10,15-18,36-37H,11-14H2,1-6H3
InChIKey
UEKPGZQKIMOLHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
152.93
TPSA
40.46
LogP / Solubility
WLOGP
8.46
MLOGP
7.48
XLogP3
9.5
Consensus LogP
8.48
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-9.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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