906674-55-3 Potassium 2-Thienyltrifluoroborate

Introduction

CAS No. :	906674-55-3	MDL No. :	MFCD04112719
Formula :	C4H3BF3KS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXOCUYMZBWNQQS-UHFFFAOYSA-N
M.W :	190.04	Pubchem ID :	44630027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.03
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0924 mg/ml ; 0.000486 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0717 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.561 mg/ml ; 0.00295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

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