1,3-Bis(3-aminophenoxy)benzene

Introduction

CAS No. :	10526-07-5	MDL No. :	MFCD00043718
Formula :	C18H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DKKYOQYISDAQER-UHFFFAOYSA-N
M.W :	292.33	Pubchem ID :	66342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.28
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 :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0155 mg/ml ; 0.0000531 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00476 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.00019 mg/ml ; 0.00000065 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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