rac-Sitagliptin 3-Ketone

Name: rac-Sitagliptin 3-Ketone
SKU: PI764667654
Rating: 5 (1 reviews)

Catalog NumberPI764667654

CAS Number764667-65-4

CategoryBlood Glucose Regulators Intermediates

Product Details

Synonyms	1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Purity	98%
Molecular Formula	C16H12F6N4O2
Molecular Weight	406.28
Molar Refractivity	84.74

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Other Identifiers

Pubchem ID	9887588
InChI Key	QAEDTLFWHIEVPK-UHFFFAOYSA-N
MDL Number	MFCD11111443

Computed Properties

Aromatic Heavy Atoms Number	11
BBB Permeant	Yes
Bioavailability Score	0.55
Brenk	2.0 alert
Consensus Log Po/w	2.82
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.38
Ghose	None
GI Absorption	High
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	10.0
Hydrogen Bond Donor Count	0.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-7.98 cm/s
Log Po/w (iLOGP)	2.35
Log Po/w (MLOGP)	2.85
Log Po/w (SILICOS-IT)	3.65
Log Po/w (WLOGP)	4.14
Log Po/w (XLOGP3)	1.13
Muegge	0.0
PAINS	0.0 alert
P-gp Substrate	Yes
Rotatable Bond Count	6
Synthetic Accessibility	2.96
Topological Polar Surface Area	68.09 Å²
Veber	0.0

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