(2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

Cat. No.: PI200000595

Product Details Other Identifiers Computed Properties

CAS	200000-59-5
Purity	97%
Molecular Formula	C27H26F7NO5S
Molecular Weight	609.55
Molar Refractivity	137.93

Pubchem ID	11592498
InChI Key	SQSDKFVTNMLFGV-YNXGUESPSA-N
MDL Number	MFCD13183777

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	13.0
Rotatable Bond Count	7
Topological Polar Surface Area	93.24 Å²
Heavy Atom Count	41
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.33
Log Po/w (iLOGP)	3.31
Log Po/w (XLOGP3)	3.49
Log Po/w (WLOGP)	9.65
Log Po/w (MLOGP)	4.98
Log Po/w (SILICOS-IT)	5.83
Consensus Log Po/w	5.45
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.54 cm/s
Lipinski	2.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	2.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	4.95

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