164298-23-1 N-((Dimethylamino)fluoromethylene)-N-methylmethanaminium hexafluorophosphate(V)

Introduction

CAS No. :	164298-23-1	MDL No. :	MFCD02684443
Formula :	C5H12F7N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZAVXOOLKAGPJPI-UHFFFAOYSA-N
M.W :	264.12	Pubchem ID :	2774761
Synonyms :		Chemical Name :	N-((Dimethylamino)fluoromethylene)-N-methylmethanaminium hexafluorophosphate(V)

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.24
TPSA :	19.84 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	6.47
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0577 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0562 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	21.4 mg/ml ; 0.0811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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

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