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CAS 105182-45-4 Fluparoxan molecular structure lightbox
CAS RN: 105182-45-4

Fluparoxan

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  • Product code: starshine_CAS105182-45-4
  • Purity/Analytical Methods: >99.0%
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105182-45-4 / (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole

Fluparoxan | Fluparoxanum | (-)-fluparoxan

Standard CAS: 105182-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105182-45-4
Multi CAS
Yes
Molecular Formula
C10H10FNO2
Molecular Weight
195.190000
Exact Mass
195.069557
SMILES
C1[C@H]2[C@H](CN1)OC3=C(O2)C=CC=C3F
InChI
InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2/t8-,9-/m0/s1
InChIKey
XSOUHEXVEOQRKJ-IUCAKERBSA-N
Synonyms
Fluparoxan Fluparoxanum (-)-fluparoxan Fluparoxan, (-)- (3as,9as)-fluparoxan

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.1
TPSA
30.49

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.99
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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