Potassium (4-(benzyloxy)phenyl)trifluoroborate

Introduction

CAS No. :	850623-47-1	MDL No. :	MFCD04115746
Formula :	C13H11BF3KO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMDBNNXIBAIJMQ-UHFFFAOYSA-N
M.W :	290.13	Pubchem ID :	23716867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.13
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00342 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00429 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000328 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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