1,1-Dimethylpiperidin-1-ium chloride

Introduction

CAS No. :	24307-26-4	MDL No. :	MFCD00055543
Formula :	C7H16ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHOVSQVSAAQANU-UHFFFAOYSA-M
M.W :	149.66	Pubchem ID :	62781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.37
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.64
Log Po/w (XLOGP3) :	-2.82
Log Po/w (WLOGP) :	-2.13
Log Po/w (MLOGP) :	-1.86
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	-1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.01
Solubility :	1530.0 mg/ml ; 10.2 mol/l
Class :	Highly soluble
Log S (Ali) :	3.38
Solubility :	355000.0 mg/ml ; 2370.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.36 mg/ml ; 0.00912 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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