2-(3-(Trifluoromethyl)phenyl)morpholine hydrochloride

Introduction

CAS No. :	31599-68-5	MDL No. :	MFCD01713452
Formula :	C11H13ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXLNFFBTSVJQCR-UHFFFAOYSA-N
M.W :	267.68	Pubchem ID :	208046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.48
TPSA :	21.26 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 :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0835 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.218 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0292 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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