Potassium trifluoro(4-methylbenzyl)borate

Introduction

CAS No. :	1422539-95-4	MDL No. :	MFCD09993057
Formula :	C8H9BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YLBJYQGBHCAOKW-UHFFFAOYSA-N
M.W :	212.06	Pubchem ID :	63701729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.39
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) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0239 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0332 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0182 mg/ml ; 0.0000857 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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