N-(2-Chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate(V)

Introduction

CAS No. :	249561-98-6	MDL No. :	MFCD08458255
Formula :	C7H14ClF6N2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIUHAULDXSPPQV-UHFFFAOYSA-N
M.W :	306.62	Pubchem ID :	10590807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.12
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	6.87
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0161 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0131 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	8.5 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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