2,3,4,5,6-Pentafluoroaniline trifluoromethanesulfonate

Introduction

CAS No. :	912823-79-1	MDL No. :	MFCD08276416
Formula :	C7H3F8NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	333.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.28
TPSA :	88.77 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	6.81
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.146 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0932 mg/ml ; 0.00028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.122 mg/ml ; 0.000367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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