Potassium trifluoro(1-methyl-1H-pyrazol-5-yl)borate

Introduction

CAS No. :	1258323-45-3	MDL No. :	MFCD19620590
Formula :	C4H5BF3KN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJQYAMWDUIKNDK-UHFFFAOYSA-N
M.W :	188.00	Pubchem ID :	63961563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.2
TPSA :	17.82 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.742 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	3.1 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.11 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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