2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

Name: 2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
SKU: PI274693264
Rating: 5 (1 reviews)

Cat. No.: PI274693264

2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

Product Details Other Identifiers Computed Properties

CAS	274693-26-4
Purity	95%
Molecular Formula	C26H32F2N6O4S
Molecular Weight	562.63
Molar Refractivity	140.41

Pubchem ID	67289290
InChI Key	WLEOHEIRUFTYCF-FYEBJQQMSA-N
MDL Number	MFCD23160137

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	10.0
Rotatable Bond Count	10
Topological Polar Surface Area	141.74 Å²
Heavy Atom Count	39
Aromatic Heavy Atoms Number	15
Fraction Csp3	0.62
Log Po/w (iLOGP)	5.45
Log Po/w (XLOGP3)	3.59
Log Po/w (WLOGP)	4.46
Log Po/w (MLOGP)	3.14
Log Po/w (SILICOS-IT)	3.2
Consensus Log Po/w	3.97
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.18 cm/s
Lipinski	1.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	3.0
Synthetic Accessibility	5.82

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