Potassium (bromomethyl)trifluoroborate

Introduction

CAS No. :	888711-44-2	MDL No. :	MFCD09265154
Formula :	CH2BBrF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AZDFPIRYUOCVCJ-UHFFFAOYSA-N
M.W :	200.84	Pubchem ID :	23690312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.81
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.482 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.31 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.97 mg/ml ; 0.00982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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