CAS RN: 436086-77-0
2-(6-AMINO-9H-PURIN-8-YLSULFANYL)-BUTYRIC ACID
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.20260611 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS436086-77-0
- Purity/Analytical Methods: >99.0%
436086-77-0 / (2S)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
Basic Information
CAS
436086-77-0
Multi CAS
Yes
Molecular Formula
C9H11N5O2S
Molecular Weight
253.280000
Exact Mass
253.063346
InChI
InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)
InChIKey
USXGXECUDHKQHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
63.67
TPSA
117.78
LogP / Solubility
WLOGP
0.89
MLOGP
0.79
XLogP3
1.1
Consensus LogP
0.93
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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