203389-28-0 1-Butylpyridin-1-ium tetrafluoroborate

Introduction

CAS No. :	203389-28-0	MDL No. :	MFCD03427602
Formula :	C9H14BF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLWDQAHXRCBPEE-UHFFFAOYSA-N
M.W :	223.02	Pubchem ID :	2734180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.64
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) :	-8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	86.1 mg/ml ; 0.386 mol/l
Class :	Very soluble
Log S (Ali) :	1.86
Solubility :	16200.0 mg/ml ; 72.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.376 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine