Potassium trifluoro(oxetan-3-yl)borate

Introduction

CAS No. :	1430219-76-3	MDL No. :	MFCD24843091
Formula :	C3H5BF3KO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AONUDQUWROSMQI-UHFFFAOYSA-N
M.W :	163.98	Pubchem ID :	71696868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.53
TPSA :	9.23 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.39 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.59 mg/ml ; 0.0341 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	14.3 mg/ml ; 0.0873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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