Ethyl (R)-pyrrolidine-3-carboxylate hydrochloride

Introduction

CAS No. :	1807350-90-8	MDL No. :	MFCD18071037
Formula :	C7H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYYKCALHTPKNOI-FYZOBXCZSA-N
M.W :	179.64	Pubchem ID :	53488453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.62
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	7.95 mg/ml ; 0.0442 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.17 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	9.71 mg/ml ; 0.0541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P310-P312-P321-P330-P332+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	1759
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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