2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid

Introduction

CAS No. :	35480-52-5	MDL No. :	MFCD00221424
Formula :	C11H8F6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPGYLCZBZKRYQJ-UHFFFAOYSA-N
M.W :	318.17	Pubchem ID :	2736078
Synonyms :		Chemical Name :	2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.38
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0544 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0141 mg/ml ; 0.0000442 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0487 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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