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

Introduction

CAS No. :	171482-05-6	MDL No. :	MFCD13183776
Formula :	C20H19ClF7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWCCMKXSGCKMJF-YNXGUESPSA-N
M.W :	473.81	Pubchem ID :	10116311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.63
TPSA :	30.49 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	8.13
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	4.85

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.15
Solubility :	0.000334 mg/ml ; 0.000000705 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.93
Solubility :	0.000557 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000161 mg/ml ; 0.0000000339 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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