395083-14-4 Potassium trifluoro(prop-1-en-2-yl)borate

Introduction

CAS No. :	395083-14-4	MDL No. :	MFCD11052654
Formula :	C3H5BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKBZHQPFHGKCOX-UHFFFAOYSA-N
M.W :	147.98	Pubchem ID :	23670158
Synonyms :		Chemical Name :	Potassium trifluoro(prop-1-en-2-yl)borate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.08
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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.286 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.194 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.36 mg/ml ; 0.0294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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