(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate

Introduction

CAS No. :	471-87-4	MDL No. :	MFCD09837899
Formula :	C7H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMUNUTVVOOHQPW-LURJTMIESA-N
M.W :	143.18	Pubchem ID :	115244
Synonyms :	Proline betaine;Methyl hygrate betaine;L-stachydrine	Chemical Name :	(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.35
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.2
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-1.41
Log Po/w (MLOGP) :	-3.33
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	-1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	17.5 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	22.2 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	16.5 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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