(S)-2-(Pyrrolidin-2-yl)acetic acid

Introduction

CAS No. :	56633-75-1	MDL No. :	MFCD01863750
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADSALMJPJUKESW-YFKPBYRVSA-N
M.W :	129.16	Pubchem ID :	2761541
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 :	2.0
Molar Refractivity :	37.33
TPSA :	49.33 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-2.43
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.02
Solubility :	1360.0 mg/ml ; 10.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.93
Solubility :	11100.0 mg/ml ; 86.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	36.4 mg/ml ; 0.282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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