(S)-3-(1-(Dimethylamino)ethyl)phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxysuccinate

Introduction

CAS No. :	129101-54-8	MDL No. :	MFCD03700731
Formula :	C18H28N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	400.42	Pubchem ID :	-
Synonyms :	SDZ-ENA 713;ENA 713;Exelon;Rivastigmine (tartrate)	Chemical Name :	(S)-3-(1-(Dimethylamino)ethyl)phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	100.33
TPSA :	147.84 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) :	-10.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	-1.87
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	78.2 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	77.1 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.281 mg/ml ; 0.000701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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