2-(Trifluoromethoxy)terephthalic acid

Introduction

CAS No. :	175278-21-4	MDL No. :	MFCD00203986
Formula :	C9H5F3O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VVTIYBRREAGBBA-UHFFFAOYSA-N
M.W :	250.13	Pubchem ID :	2777354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.04
TPSA :	83.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.679 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.14 mg/ml ; 0.00056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.18 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

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

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