2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane

Introduction

CAS No. :	69563-88-8	MDL No. :	MFCD00015723
Formula :	C27H20F6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHLMWQDRYZAENA-UHFFFAOYSA-N
M.W :	518.45	Pubchem ID :	94652
Synonyms :		Chemical Name :	2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.61
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	7.57
Log Po/w (WLOGP) :	10.38
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	6.68

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.78
Solubility :	0.00000869 mg/ml ; 0.0000000168 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.89
Solubility :	0.000000672 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.33
Solubility :	0.0000000241 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.76

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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