CAS RN: 486460-31-5
Sitagliptin Defuoro IMpurity 5
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260603 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS486460-31-5
- Purity/Analytical Methods: >99.0%
486460-31-5 / (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
Basic Information
CAS
486460-31-5
Multi CAS
Yes
Molecular Formula
C16F5H16N5O
Molecular Weight
389.320000
Exact Mass
389.127501
InChI
InChI=1S/C16H16F5N5O/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,5,11H,3-4,6-8,22H2/t11-/m1/s1
InChIKey
ABTMQWQGGARRSK-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.1
TPSA
77.04
LogP / Solubility
WLOGP
1.88
MLOGP
1.67
XLogP3
0.6
Consensus LogP
1.38
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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