Diphenyl(methyl)sulfonium Tetrafluoroborate

Introduction

CAS No. :	10504-60-6	MDL No. :	MFCD00051861
Formula :	C13H13BF4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHAMVDBAOJCBDW-UHFFFAOYSA-N
M.W :	288.11	Pubchem ID :	2758717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.83
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	6.33
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.89
Solubility :	0.000374 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.55
Solubility :	0.0000817 mg/ml ; 0.000000284 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.0011 mg/ml ; 0.0000038 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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