Potassium (4-bromophenyl)trifluoroborate

Introduction

CAS No. :	374564-35-9	MDL No. :	MFCD02093978
Formula :	C6H4BBrF3K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTSKPQQWISZEQO-UHFFFAOYSA-N
M.W :	262.90	Pubchem ID :	23674779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.85
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) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0111 mg/ml ; 0.0000421 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0383 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0191 mg/ml ; 0.0000726 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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