2,3,5,6-Tetrafluoroterephthalic acid

Introduction

CAS No. :	652-36-8	MDL No. :	MFCD00012301
Formula :	C8H2F4O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFNRNCNCXRGUKN-UHFFFAOYSA-N
M.W :	238.09	Pubchem ID :	69549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.19
TPSA :	74.6 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.11 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.671 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.28 mg/ml ; 0.00538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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