4-(2-(Pyrrolidin-1-yl)ethoxy)aniline

Introduction

CAS No. :	50609-01-3	MDL No. :	MFCD07790198
Formula :	C12H18N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTYZNDKWNPQQJP-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	6493749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.07
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.17 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.41 mg/ml ; 0.00684 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.188 mg/ml ; 0.000912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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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