3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium bromide

Introduction

CAS No. :	101-26-8	MDL No. :	MFCD00079283
Formula :	C9H13BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNYBTNPBYXSMOO-UHFFFAOYSA-M
M.W :	261.12	Pubchem ID :	7550
Synonyms :	Pyridostigmine (bromide);Ro 1-5130;Pyridostigmine Br, Pyridostigmine;Kalimin;Regonol;Mestinon;NSC 679759	Chemical Name :	3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium bromide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.55
TPSA :	33.42 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.71
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	-2.42
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.569 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.39 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	10.6 mg/ml ; 0.0407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P280-P284-P301+P310-P302+P350-P304+P340-P310	UN#:	2811
Hazard Statements:	H300+H310+H330-H317-H410	Packing Group:	Ⅱ
GHS Pictogram:

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