CAS RN: 917885-01-9
5-Fluoro-6-hydroxyindan-1-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS917885-01-9
- Purity/Analytical Methods: >99.0%
917885-01-9 / 5-fluoro-6-hydroxy-2,3-dihydroinden-1-one
Basic Information
CAS
917885-01-9
Multi CAS
No
Molecular Formula
C9FH7O2
Molecular Weight
166.150000
Exact Mass
166.043008
InChI
InChI=1S/C9H7FO2/c10-7-3-5-1-2-8(11)6(5)4-9(7)12/h3-4,12H,1-2H2
InChIKey
YRHPPGLYOYCXOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.72
TPSA
37.3
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.4
Consensus LogP
1.51
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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