Cyclopropyldiphenylsulfonium tetrafluoroborate

Introduction

CAS No. :	33462-81-6	MDL No. :	MFCD00011873
Formula :	C15H15BF4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWEYKSWKFYZEGZ-UHFFFAOYSA-N
M.W :	314.15	Pubchem ID :	2724210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.33
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.78
Log Po/w (WLOGP) :	6.8
Log Po/w (MLOGP) :	5.3
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.28
Solubility :	0.000163 mg/ml ; 0.00000052 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.12
Solubility :	0.0000239 mg/ml ; 0.0000000762 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000728 mg/ml ; 0.00000232 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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