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CAS 823817-58-9 (S)-Sitagliptin Phosphate molecular structure lightbox
CAS RN: 823817-58-9

(S)-Sitagliptin Phosphate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250727 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS823817-58-9
  • Purity/Analytical Methods: >99.0%
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823817-58-9 / (3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid

Standard CAS: 823817-58-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
823817-58-9
Multi CAS
Yes
Molecular Formula
C16F6H18N5O5P
Molecular Weight
505.310000
Exact Mass
505.094975
InChI
InChI=1S/C16H15F6N5O.H3O4P/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m0./s1
InChIKey
IQFYVLUXQXSJJN-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.32
TPSA
154.8

LogP / Solubility

WLOGP
1.09
MLOGP
0.99
XLogP3
1.09
Consensus LogP
1.06
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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