Potassium (2,4-dimethylphenyl)trifluoroborate

Introduction

CAS No. :	850245-50-0	MDL No. :	MFCD07368353
Formula :	C8H9BF3K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BADMHUYSCWLTIM-UHFFFAOYSA-N
M.W :	212.06	Pubchem ID :	46736818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.09
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) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0186 mg/ml ; 0.0000876 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.88
Solubility :	0.0281 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0189 mg/ml ; 0.0000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.81

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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