4,4'-(Ethane-1,2-diylbis(oxy))dianiline

Introduction

CAS No. :	6052-10-4	MDL No. :	MFCD13185980
Formula :	C14H16N2O2	Boiling Point :	-
Linear Structure Formula :	(CH2OC6H4NH2)2	InChI Key :	HHDFKOSSEXYTJN-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	60361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.56
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.212 mg/ml ; 0.000868 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0651 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00785 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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