CAS RN: 33436-90-7
2-(Ethylthio)-9H-purin-6-amine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260117 | 1g | Out of stock | Inquiry |
- Product code: LINE892829
33436-90-7 / 2-ethylsulfanyl-7H-purin-6-amine
Basic Information
CAS
33436-90-7
Multi CAS
No
Molecular Formula
C7H9N5S
Molecular Weight
195.250000
Exact Mass
195.057866
InChI
InChI=1S/C7H9N5S/c1-2-13-7-11-5(8)4-6(12-7)10-3-9-4/h3H,2H2,1H3,(H3,8,9,10,11,12)
InChIKey
OYUJKXQJBKRXFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
52.49
TPSA
80.48
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
0.7
Consensus LogP
0.89
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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