Potassium 2-bromo-2,2-difluoroacetate

Introduction

CAS No. :	87189-16-0	MDL No. :	MFCD07784243
Formula :	C2BrF2KO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IDXMRTSGPHLLSP-UHFFFAOYSA-M
M.W :	213.02	Pubchem ID :	23712053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.57
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.82
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.52 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.67 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	41.5 mg/ml ; 0.195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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