Saxagliptin hydrate

Name: Saxagliptin hydrate
SKU: PI945667221
Rating: 5 (1 reviews)

Catalog NumberPI945667221

CAS Number945667-22-1

CategoryBlood Glucose Regulators Intermediates

Product Details

Synonyms	(1S,3S,5S)-2-((2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile monohydrate
Purity	99%
Molecular Formula	C18H27N3O3
Molecular Weight	333.43
Molar Refractivity	91.53

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Other Identifiers

Pubchem ID	53297473
InChI Key	AFNTWHMDBNQQPX-NHKADLRUSA-N
MDL Number	MFCD26131254

Computed Properties

Aromatic Heavy Atoms Number	0
BBB Permeant	No
Bioavailability Score	0.55
Brenk	0.0 alert
Consensus Log Po/w	0.94
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.89
Ghose	None
GI Absorption	High
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	5.0
Hydrogen Bond Donor Count	3.0
Leadlikeness	0.0
Lipinski	0.0
Log Kp (Skin Permeation)	-8.15 cm/s
Log Po/w (iLOGP)	2.3
Log Po/w (MLOGP)	0.4
Log Po/w (SILICOS-IT)	1.06
Log Po/w (WLOGP)	0.71
Log Po/w (XLOGP3)	0.26
Muegge	0.0
PAINS	0.0 alert
P-gp Substrate	Yes
Rotatable Bond Count	3
Synthetic Accessibility	5.13
Topological Polar Surface Area	99.58 Å²
Veber	0.0

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