Potassium trifluoro(neopentyl)borate

Introduction

CAS No. :	1150655-02-9	MDL No. :	MFCD09271780
Formula :	C5H11BF3K	Boiling Point :	-
Linear Structure Formula :	K[B(CH2C(CH3)3)F3]	InChI Key :	QPXOGXAOXXGHLX-UHFFFAOYSA-N
M.W :	178.05	Pubchem ID :	46739278
Synonyms :		Chemical Name :	Potassium trifluoro(neopentyl)borate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.91
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.102 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0494 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.797 mg/ml ; 0.00448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.69

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

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