CAS RN: 548771-68-2
5-Fluoro-2-tetralone
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS548771-68-2
- Purity/Analytical Methods: >99.0%
548771-68-2 / 5-fluoro-3,4-dihydro-1H-naphthalen-2-one
Basic Information
CAS
548771-68-2
Multi CAS
No
Molecular Formula
C10FH9O
Molecular Weight
164.180000
Exact Mass
164.063743
InChI
InChI=1S/C10H9FO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-3H,4-6H2
InChIKey
DAHDFURQTOLYBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
43.43
TPSA
17.07
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.38
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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