Potassium butyltrifluoroborate

Introduction

CAS No. :	444343-55-9	MDL No. :	MFCD08276805
Formula :	C4H9BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XLHVTQCFJZFJSN-UHFFFAOYSA-N
M.W :	164.02	Pubchem ID :	23693579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.36
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.203 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.091 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.785 mg/ml ; 0.00479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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