CAS RN: 6972-78-7
6-AMINO-1-METHYL-5-NITROSOURACIL
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS6972-78-7
- Purity/Analytical Methods: >99.0%
6972-78-7 / 6-amino-1-methyl-5-nitrosopyrimidine-2,4-dione
Basic Information
CAS
6972-78-7
Multi CAS
Yes
Molecular Formula
C5H6N4O3
Molecular Weight
170.130000
Exact Mass
170.043990
InChI
InChI=1S/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)
InChIKey
AHOWVSJPUQTRNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
42.17
TPSA
110.31
LogP / Solubility
WLOGP
-0.95
MLOGP
-0.84
XLogP3
-1.1
Consensus LogP
-0.96
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.1
Class (SILICOS-IT)
Very 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)
-4.43
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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