2,2'-((3-(Trifluoromethyl)phenyl)azanediyl)diethanol

Introduction

CAS No. :	323-79-5	MDL No. :	MFCD00045980
Formula :	C11H14F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSXRYPPKUCHPDW-UHFFFAOYSA-N
M.W :	249.23	Pubchem ID :	266153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.59
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.46 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	2.04 mg/ml ; 0.00817 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.2 mg/ml ; 0.000804 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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