CAS RN: 90597-20-9
cyclopentenyluracil
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS90597-20-9
- Purity/Analytical Methods: >99.0%
90597-20-9 / 1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
Basic Information
CAS
90597-20-9
Multi CAS
Yes
Molecular Formula
C10H12N2O5
Molecular Weight
240.210000
Exact Mass
240.074621
InChI
InChI=1S/C10H12N2O5/c13-4-5-3-6(9(16)8(5)15)12-2-1-7(14)11-10(12)17/h1-3,6,8-9,13,15-16H,4H2,(H,11,14,17)/t6-,8-,9+/m1/s1
InChIKey
FCWVOJUKQSHZIV-VDAHYXPESA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
57.54
TPSA
115.55
LogP / Solubility
WLOGP
-2.27
MLOGP
-1.99
XLogP3
-2.1
Consensus LogP
-2.12
Log S (ESOL)
-0.03
Class (ESOL)
Very soluble
Log S (Ali)
0.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.42
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)
-5.8
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
3
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