Hexafluorobenzene

Introduction

CAS No. :	392-56-3	MDL No. :	MFCD00000288
Formula :	C6F6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQBFAOFFOQMSGJ-UHFFFAOYSA-N
M.W :	186.05	Pubchem ID :	9805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.19
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	5.04
Log Po/w (MLOGP) :	4.87
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	3.71

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.199 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.18 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0157 mg/ml ; 0.0000843 mol/l
Class :	Moderately 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-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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