1-Cyano-4-(dimethylamino)pyridin-1-ium tetrafluoroborate

Introduction

CAS No. :	59016-56-7	MDL No. :	MFCD00011998
Formula :	C8H10BF4N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBLVMDCQDCVKNE-UHFFFAOYSA-N
M.W :	234.99	Pubchem ID :	9881151
Synonyms :		Chemical Name :	1-Cyano-4-(dimethylamino)pyridin-1-ium tetrafluoroborate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.17
TPSA :	30.91 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.168 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.297 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	9.8 mg/ml ; 0.0417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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