2-Bromo-1-ethylpyridin-1-ium tetrafluoroborate

Introduction

CAS No. :	878-23-9	MDL No. :	MFCD00060046
Formula :	C7H9BBrF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJDXVQLBIAJTHP-UHFFFAOYSA-N
M.W :	273.86	Pubchem ID :	2736300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.73
TPSA :	3.88 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	1.99
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) :	-4.64
Solubility :	0.00623 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0127 mg/ml ; 0.0000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.389 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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