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[ CAS No. 129101-54-8 ] {[proInfo.proName]}

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Chemical Structure| 129101-54-8
Chemical Structure| 129101-54-8
Structure of 129101-54-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 129101-54-8 ]

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

Calculated chemistry of [ 129101-54-8 ]      Expand+

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 ?2

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

Safety of [ 129101-54-8 ]

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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[ 129101-54-8 ]

Chemical Structure| 123441-03-2

A248924[ 123441-03-2 ]

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

Reason: Free-salt

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