4,4-Bis(4-aminophenoxy)biphenyl

Introduction

CAS No. :	13080-85-8	MDL No. :	MFCD00039151
Formula :	C24H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYDATEKARGDBKU-UHFFFAOYSA-N
M.W :	368.43	Pubchem ID :	632695
Synonyms :	4,4'-Bis(4-aminophenoxy)biphenyl	Chemical Name :	4,4-Bis(4-aminophenoxy)biphenyl

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.72
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	4.15
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	4.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00232 mg/ml ; 0.0000063 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000931 mg/ml ; 0.00000253 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.66
Solubility :	0.00000081 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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