(S)-Methyl 1-methylpyrrolidine-2-carboxylate

Introduction

CAS No. :	27957-91-1	MDL No. :	MFCD19704709
Formula :	C7H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBXUFOSSZLFNPQ-LURJTMIESA-N
M.W :	143.18	Pubchem ID :	10920622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.74
TPSA :	29.54 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	64.9 mg/ml ; 0.453 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	251.0 mg/ml ; 1.75 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	41.9 mg/ml ; 0.292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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