(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Name: (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
SKU: PI163706589
Rating: 5 (1 reviews)

Cat. No.: PI163706589

Product Details Other Identifiers Computed Properties

CAS	163706-58-9
Purity	97%
Molecular Formula	C16H22F3N5O4S2
Molecular Weight	469.50
Molar Refractivity	106.31

Pubchem ID	10600409
InChI Key	ZGVUPMJCZYBIDI-IDTAVKCVSA-N
MDL Number	MFCD15832982

Hydrogen Bond Donor Count	4.0
Hydrogen Bond Acceptor Count	10.0
Rotatable Bond Count	10
Topological Polar Surface Area	176.15 Å²
Heavy Atom Count	30
Aromatic Heavy Atoms Number	9
Fraction Csp3	0.69
Log Po/w (iLOGP)	2.72
Log Po/w (XLOGP3)	2.3
Log Po/w (WLOGP)	2.0
Log Po/w (MLOGP)	-0.48
Log Po/w (SILICOS-IT)	0.84
Consensus Log Po/w	1.48
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.53 cm/s
Lipinski	0.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.71

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