CAS RN: 9000-86-6
EC 2.6.1.2
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS9000-86-6
- Purity/Analytical Methods: >99.0%
9000-86-6 / 1-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidine-2,4-dione
Basic Information
CAS
9000-86-6
Multi CAS
No
Molecular Formula
C11H16N2O6
Molecular Weight
272.250000
Exact Mass
272.100836
InChI
InChI=1S/C11H16N2O6/c1-5-3-13(11(18)12-10(5)17)8-2-6(15)9(16)7(4-14)19-8/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)
InChIKey
VVJYUAYZJAKGRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
63.69
TPSA
124.78
LogP / Solubility
WLOGP
-2.15
MLOGP
-1.89
XLogP3
-1.8
Consensus LogP
-1.95
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.12
Class (SILICOS-IT)
Highly 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)
-5.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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