(S)-Ethyl 2-(1-(2-phenylacetyl)pyrrolidine-2-carboxamido)acetate

Introduction

CAS No. :	157115-85-0	MDL No. :	MFCD00941121
Formula :	C17H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJNSMUBMSNAEEN-AWEZNQCLSA-N
M.W :	318.37	Pubchem ID :	180496
Synonyms :	Noopept;GVS-111;DVD-111;N-Phenylacetyl-L-Prolylglycine ethyl ester;SGS-111	Chemical Name :	(S)-Ethyl 2-(1-(2-phenylacetyl)pyrrolidine-2-carboxamido)acetate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.66
TPSA :	75.71 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.46 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.686 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0469 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
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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