(S)-N-(4-Nitrophenyl)-5-oxopyrrolidine-2-carboxamide

Introduction

CAS No. :	66642-35-1	MDL No. :	MFCD00037884
Formula :	C11H11N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGNBEWLBSCSJGV-VIFPVBQESA-N
M.W :	249.22	Pubchem ID :	191812
Synonyms :		Chemical Name :	(S)-N-(4-Nitrophenyl)-5-oxopyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.8
TPSA :	104.02 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	6.25 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.89 mg/ml ; 0.00759 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.622 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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