1-Methylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	68078-09-1	MDL No. :	MFCD01605583
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWLQUGTUXBXTLF-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	557
Synonyms :		Chemical Name :	1-Methylpyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
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) :	-9.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	-3.0
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.32
Solubility :	2670.0 mg/ml ; 20.7 mol/l
Class :	Highly soluble
Log S (Ali) :	2.71
Solubility :	66300.0 mg/ml ; 514.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	196.0 mg/ml ; 1.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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