1-(4-Chloropyridin-2-yl)-2,2,2-trifluoroethyl trifluoromethanesulfonate

Introduction

CAS No. :	1356087-54-1	MDL No. :	MFCD21604773
Formula :	C8H4ClF6NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIGLSIWKRYUOJI-UHFFFAOYSA-N
M.W :	343.63	Pubchem ID :	71301959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.26
TPSA :	64.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0533 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0264 mg/ml ; 0.0000767 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0277 mg/ml ; 0.0000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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