2-(Pyrrolidin-1-yl)acetic acid

Introduction

CAS No. :	37386-15-5	MDL No. :	MFCD04114075
Formula :	C6H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPXNXMNCBXHYLQ-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	414564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.42
TPSA :	40.54 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) :	-9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-2.81
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.26
Solubility :	2360.0 mg/ml ; 18.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.51
Solubility :	42100.0 mg/ml ; 326.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	111.0 mg/ml ; 0.859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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