CAS RN: 134379-77-4
Dexelvucitabine
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS134379-77-4
- Purity/Analytical Methods: >99.0%
134379-77-4 / 4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one
Basic Information
CAS
134379-77-4
Multi CAS
No
Molecular Formula
C9H10FN3O3
Molecular Weight
227.190000
Exact Mass
227.070619
SMILES
C1=C[C@@H](O[C@@H]1CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m0/s1
InChIKey
HSBKFSPNDWWPSL-CAHLUQPWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
53
TPSA
90.37
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.52
XLogP3
-1.3
Consensus LogP
-0.8
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
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)
-4.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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