N-Ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride

Introduction

CAS No. :	116-38-1	MDL No. :
Formula :	C10H16ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	201.69	Pubchem ID :	-
Synonyms :	Edrophonium (chloride);Tensilon®;Reversol;Enlon;Antirex;Tensilon chloride;Tensilon;Enlon®	Chemical Name :	N-Ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.51
TPSA :	20.23 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) :	-9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.77
Log Po/w (XLOGP3) :	-2.37
Log Po/w (WLOGP) :	-1.02
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	-1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.19
Solubility :	315.0 mg/ml ; 1.56 mol/l
Class :	Highly soluble
Log S (Ali) :	2.48
Solubility :	61400.0 mg/ml ; 304.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0739 mg/ml ; 0.000366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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