(R)-5-(Aminomethyl)pyrrolidin-2-one hydrochloride

Introduction

CAS No. :	1956434-90-4	MDL No. :	MFCD26743433
Formula :	C5H11ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJBDBOYWHDPFLK-PGMHMLKASA-N
M.W :	150.61	Pubchem ID :	71464347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.62
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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	71.5 mg/ml ; 0.475 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	127.0 mg/ml ; 0.84 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	30.9 mg/ml ; 0.205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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