4-(Piperidin-4-yl)morpholine 2,2,2-trifluoroacetate

Introduction

CAS No. :	436099-97-7	MDL No. :	MFCD06801222
Formula :	C11H19F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVOBWSNMRLIOGG-UHFFFAOYSA-N
M.W :	284.28	Pubchem ID :	45074785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.45
TPSA :	61.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	-1.36
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	69.2 mg/ml ; 0.243 mol/l
Class :	Very soluble
Log S (Ali) :	0.56
Solubility :	1040.0 mg/ml ; 3.65 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	15.3 mg/ml ; 0.0538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

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

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