3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium methyl sulfate

Introduction

CAS No. :	51-60-5	MDL No. :	MFCD01558739
Formula :	C13H22N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSZNNLWOYWAHSS-UHFFFAOYSA-M
M.W :	334.39	Pubchem ID :	5824
Synonyms :	Neostigmine (methyl sulfate);Hodostin;NSC 93753;Neostigmeth;Syntostigmin	Chemical Name :	3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium methyl sulfate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.11
TPSA :	104.35 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.44
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	-2.71
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.77 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.938 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.127 mg/ml ; 0.000378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P301+P310-P305+P351+P338-P342+P311	UN#:	2811
Hazard Statements:	H300-H315-H319-H334-H335	Packing Group:	Ⅱ
GHS Pictogram:

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