1,2,3,4-Tetrafluorobenzene

Introduction

CAS No. :	551-62-2	MDL No. :	MFCD00000285
Formula :	C6H2F4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOZFIIXUNAKEJP-UHFFFAOYSA-N
M.W :	150.07	Pubchem ID :	11084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.27
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.316 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.65 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.048 mg/ml ; 0.00032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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