3-Aminopyrrolidin-2-one hydrochloride

Introduction

CAS No. :	117879-49-9	MDL No. :	MFCD11506408
Formula :	C4H9ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRKDBIIHVIKHJQ-UHFFFAOYSA-N
M.W :	136.58	Pubchem ID :	21696835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.82
TPSA :	55.12 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	-0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	50.2 mg/ml ; 0.367 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	69.5 mg/ml ; 0.509 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	74.9 mg/ml ; 0.548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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