![CAS 31383-66-1 1-[(2-Hydroxyethoxy)Methyl]adenine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/31383-66-1.gif)
CAS RN: 31383-66-1
1-[(2-Hydroxyethoxy)Methyl]adenine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS31383-66-1
- Purity/Analytical Methods: >99.0%
31383-66-1 / 2-[(6-aminopurin-9-yl)methoxy]ethanol
Basic Information
CAS
31383-66-1
Multi CAS
Yes
Molecular Formula
C8H11N5O2
Molecular Weight
209.210000
Exact Mass
209.091275
InChI
InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-6)12-4-13(7)5-15-2-1-14/h3-4,9,14H,1-2,5H2,(H,10,11)
InChIKey
DXNZJXFSXYRBKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
52.77
TPSA
99.08
LogP / Solubility
WLOGP
-0.63
MLOGP
-0.55
XLogP3
-0.9
Consensus LogP
-0.69
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
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)
-4.44
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
1.5
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