N-Boc Sitagliptin

Name: N-Boc Sitagliptin
SKU: PI486460235
Rating: 5 (1 reviews)

Cat. No.: PI486460235

Product Details Other Identifiers Computed Properties

CAS	486460-23-5
Synonyms	(R)-tert-Butyl (4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate
Purity	95%
Molecular Formula	C21H23F6N5O3
Molecular Weight	507.43
Molar Refractivity	113.09

Pubchem ID	46836576
InChI Key	RHCVXZBZEKGRQP-GFCCVEGCSA-N
MDL Number	MFCD29044848

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	11.0
Rotatable Bond Count	10
Topological Polar Surface Area	89.35 Å²
Heavy Atom Count	35
Aromatic Heavy Atoms Number	11
Fraction Csp3	0.52
Log Po/w (iLOGP)	3.15
Log Po/w (XLOGP3)	2.35
Log Po/w (WLOGP)	5.46
Log Po/w (MLOGP)	3.58
Log Po/w (SILICOS-IT)	3.93
Consensus Log Po/w	3.69
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.73 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.18

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