94790-35-9 N-(Chloro(dimethylamino)methylene)-N-methylmethanaminium hexafluorophosphate(V)

Introduction

CAS No. :	94790-35-9	MDL No. :	MFCD01862891
Formula :	C5H12ClF6N2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUKNPSDEURGZCO-UHFFFAOYSA-N
M.W :	280.58	Pubchem ID :	10989639
Synonyms :		Chemical Name :	N-(Chloro(dimethylamino)methylene)-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 :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.98
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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0225 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.22
Solubility :	0.0168 mg/ml ; 0.0000599 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	10.0 mg/ml ; 0.0357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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