trans-Methyl 4-methylpyrrolidine-3-carboxylate

Introduction

CAS No. :	1065331-03-4	MDL No. :	MFCD16660988
Formula :	C7H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KXYSKSUNLWRSFW-WDSKDSINSA-N
M.W :	143.18	Pubchem ID :	1512690
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 :	1.0
Molar Refractivity :	41.65
TPSA :	38.33 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	26.4 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	37.3 mg/ml ; 0.26 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	13.7 mg/ml ; 0.0957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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