Pentafluorobenzene

Introduction

CAS No. :	363-72-4	MDL No. :	MFCD00000286
Formula :	C6HF5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WACNXHCZHTVBJM-UHFFFAOYSA-N
M.W :	168.06	Pubchem ID :	9696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.23
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.222 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.12 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0274 mg/ml ; 0.000163 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:	3,8
Precautionary Statements:	P210-P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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