CAS RN: 709031-78-7
Saxagliptin hydrochloride
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- Product code: starshine_CAS709031-78-7
- Purity/Analytical Methods: >99.0%
709031-78-7 / (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;hydrochloride
Basic Information
CAS
709031-78-7
Multi CAS
Yes
Molecular Formula
C18H26CLN3O2
Molecular Weight
351.900000
Exact Mass
351.171355
InChI
InChI=1S/C18H25N3O2.ClH/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/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
InChIKey
TUAZNHHHYVBVBR-NHKADLRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.05
TPSA
90.35
LogP / Solubility
WLOGP
1.58
MLOGP
1.41
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74
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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