1-(2-(4-Nitrophenoxy)ethyl)pyrrolidine

Introduction

CAS No. :	265654-77-1	MDL No. :	MFCD01308390
Formula :	C12H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZIYRKYHMDDHCK-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	419858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.49
TPSA :	58.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.422 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.128 mg/ml ; 0.000542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.392 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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