4-(2,2,2-Trifluoroethoxy)benzoic acid

Introduction

CAS No. :	27914-56-3	MDL No. :	MFCD05669500
Formula :	C9H7F3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXWBYMLSQLQXAR-UHFFFAOYSA-N
M.W :	220.15	Pubchem ID :	3763901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.89
TPSA :	46.53 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.134 mg/ml ; 0.000609 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.036 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.341 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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

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