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CAS 1073057-20-1 Saxagliptin molecular structure lightbox
CAS RN: 1073057-20-1

Saxagliptin

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Batchno.20250810 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1073057-20-1
  • Purity/Analytical Methods: >99.0%
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1073057-20-1 / (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride

2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, hydrochloride, hydrate (1:1:2), (1S,3S,5S)- | Saxagliptin hydrochloride hydrate | (1S,3S,5S)-2-((2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile hydrochloride hydrate

Standard CAS: 1073057-20-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073057-20-1
Multi CAS
Yes
Molecular Formula
C18H30ClN3O4
Molecular Weight
387.900000
Exact Mass
387.192484
SMILES
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.O.O.Cl
InChI
InChI=1S/C18H25N3O2.ClH.2H2O/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;2*1H2/t10?,11?,12-,13+,14+,15-,17?,18?;;;/m1.../s1
InChIKey
AJXATZPZZXZZRE-ZEGDOHPJSA-N
Synonyms
2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, hydrochloride, hydrate (1:1:2), (1S,3S,5S)- Saxagliptin hydrochloride hydrate (1S,3S,5S)-2-((2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile hydrochloride hydrate (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;hydrate;hydrochloride Saxagliptin hydrochloride Monohydrate

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.27
TPSA
153.35

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.04
XLogP3
-0.07
Consensus LogP
-0.06
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-5.14

Drug-likeness / Medicinal Chemistry

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

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