5-(Trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate

Introduction

CAS No. :	129946-88-9	MDL No. :	MFCD00236132
Formula :	C14H8F6O3S2	Boiling Point :	-
Linear Structure Formula :	[C12H8SCF3]CF3SO3	InChI Key :	QXXHXTRTGZBOGD-UHFFFAOYSA-M
M.W :	402.33	Pubchem ID :	2777507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.63
TPSA :	90.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	7.88
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.23
Solubility :	0.000237 mg/ml ; 0.000000588 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.51
Solubility :	0.0000124 mg/ml ; 0.0000000309 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000493 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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