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CAS 34169-70-5 [R,(-)]-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-indene-1-one molecular structure lightbox
CAS RN: 34169-70-5

[R,(-)]-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-indene-1-one

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  • Product code: starshine_CAS34169-70-5
  • Purity/Analytical Methods: >99.0%
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34169-70-5 / (3R)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one

Standard CAS: 34169-70-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34169-70-5
Multi CAS
Yes
Molecular Formula
C15H20O3
Molecular Weight
248.320000
Exact Mass
248.141245
InChI
InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1
InChIKey
FITSCHPIOGIYJY-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.78
TPSA
57.53

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.91
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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