3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium bromide

Introduction

CAS No. :	114-80-7	MDL No. :	MFCD00011795
Formula :	C12H19BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LULNWZDBKTWDGK-UHFFFAOYSA-M
M.W :	303.20	Pubchem ID :	8246
Synonyms :	Eustigmin bromide;Neoserine bromide	Chemical Name :	3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium bromide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.35
TPSA :	29.54 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.37
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.136 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.419 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.115 mg/ml ; 0.000378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P280-P284-P301+P310-P302+P350	UN#:	2811
Hazard Statements:	H300-H310-H315-H319-H330-H335	Packing Group:	Ⅱ
GHS Pictogram:

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