CAS RN: 78755-80-3
7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS78755-80-3
- Purity/Analytical Methods: >99.0%
78755-80-3 / 7-fluoro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
Basic Information
CAS
78755-80-3
Multi CAS
Yes
Molecular Formula
C10FH9N2O2
Molecular Weight
208.190000
Exact Mass
208.064806
InChI
InChI=1S/C10H9FN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14)
InChIKey
BKHGZIQXTHAVNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.99
TPSA
49.41
LogP / Solubility
WLOGP
0.85
MLOGP
0.75
XLogP3
0.5
Consensus LogP
0.7
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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