CAS RN: 14013-11-7
9-Benzylinosine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260520 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS14013-11-7
- Purity/Analytical Methods: >99.0%
14013-11-7 / 9-benzyl-1H-purin-6-one
Basic Information
CAS
14013-11-7
Multi CAS
No
Molecular Formula
C12H10N4O
Molecular Weight
226.230000
Exact Mass
226.085461
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C12H10N4O/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
InChIKey
FEHXCQIELXUATK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.69
TPSA
63.57
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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