2,3,5,6-Tetrafluorobenzoic acid

Introduction

CAS No. :	652-18-6	MDL No. :	MFCD00002408
Formula :	C7H2F4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVLBXIOFJUWSJQ-UHFFFAOYSA-N
M.W :	194.08	Pubchem ID :	567533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.23
TPSA :	37.3 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.542 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.831 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.249 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P362+P364-P332+P313-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H315-H318	Packing Group:	N/A
GHS Pictogram:

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