(S)-3-(1-(Dimethylamino)ethyl)phenyl ethyl(methyl)carbamate

Introduction

CAS No. :	123441-03-2	MDL No. :	MFCD00871496
Formula :	C14H22N2O2	Boiling Point :	-
Linear Structure Formula :	C14H22N2O2·C4H6O6	InChI Key :	XSVMFMHYUFZWBK-NSHDSACASA-N
M.W :	250.34	Pubchem ID :	77991
Synonyms :	S-Rivastigmine;SDZ-ENA 713;Exelon	Chemical Name :	(S)-3-(1-(Dimethylamino)ethyl)phenyl ethyl(methyl)carbamate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.12
TPSA :	32.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.517 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.606 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.176 mg/ml ; 0.000701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

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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