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

Introduction

CAS No. :	131880-16-5	MDL No. :	MFCD01073545
Formula :	C13H8BF7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTVISWLINKWMQZ-UHFFFAOYSA-N
M.W :	340.07	Pubchem ID :	2777504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.02
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.72
Log Po/w (WLOGP) :	8.46
Log Po/w (MLOGP) :	5.18
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	4.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.15
Solubility :	0.0000241 mg/ml ; 0.0000000709 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.09
Solubility :	0.00000274 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000416 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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