CAS RN: 1905453-18-0
NSC232003
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1905453-18-0
- Purity/Analytical Methods: >99.0%
1905453-18-0 / 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-pyrimidine-2,4-dione
Basic Information
CAS
1905453-18-0
Multi CAS
No
Molecular Formula
C6H7N3O3
Molecular Weight
169.140000
Exact Mass
169.048741
SMILES
C/C(=N\O)/C1=CNC(=O)NC1=O
InChI
InChI=1S/C6H7N3O3/c1-3(9-12)4-2-7-6(11)8-5(4)10/h2,12H,1H3,(H2,7,8,10,11)
InChIKey
UDHCVAJUUVCYHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
41.68
TPSA
98.31
LogP / Solubility
WLOGP
-0.74
MLOGP
-0.65
XLogP3
-0.8
Consensus LogP
-0.73
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
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)
-4.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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