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CAS 1370409-28-1 Saxagliptin hydrochloride Monohydrate molecular structure lightbox
CAS RN: 1370409-28-1

Saxagliptin hydrochloride Monohydrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1370409-28-1
  • Purity/Analytical Methods: >99.0%
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1370409-28-1 / (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;hydrate;hydrochloride

Standard CAS: 1370409-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1370409-28-1
Multi CAS
No
Molecular Formula
C18H28ClN3O3
Molecular Weight
369.900000
Exact Mass
369.181920
SMILES
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.O.Cl
InChI
InChI=1S/C18H25N3O2.ClH.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;;/h10-15,23H,1-7,9,20H2;1H;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;;/m1../s1
InChIKey
VDEKWSPOAKFGSV-FUBQWGCJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.66
TPSA
121.85

LogP / Solubility

WLOGP
0.76
MLOGP
0.68
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
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)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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