CAS RN: 55612-18-5
5-bromo-1-(2-fluoro-2-deoxyribofuranosyl)uracil
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS55612-18-5
- Purity/Analytical Methods: >99.0%
55612-18-5 / 5-bromo-1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Basic Information
CAS
55612-18-5
Multi CAS
Yes
Molecular Formula
BC9H10N2O5Rf
Molecular Weight
325.090000
Exact Mass
323.975710
InChI
InChI=1S/C9H10BrFN2O5/c10-3-1-13(9(17)12-7(3)16)8-5(11)6(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5-,6-,8?/m1/s1
InChIKey
WFOXFPXBLFRFHB-CDRSNLLMSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
60.92
TPSA
104.55
LogP / Solubility
WLOGP
-1.11
MLOGP
-0.96
XLogP3
-0.2
Consensus LogP
-0.76
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 55618-81-0 1,5,6,7-Tetrahydro-4-hydroxy-2H-cyclopenta[b]pyridin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55618-81-0.gif)
