4,4'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))dianiline

Introduction

CAS No. :	13080-86-9	MDL No. :	MFCD00039152
Formula :	C27H26N2O2	Boiling Point :	No data available
Linear Structure Formula :	H2NC6H4OC6H4C(CH3)2C6H4OC6H4NH2	InChI Key :	KMKWGXGSGPYISJ-UHFFFAOYSA-N
M.W :	410.51	Pubchem ID :	83119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.23
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	6.78
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	5.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.6
Solubility :	0.000103 mg/ml ; 0.000000251 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.68
Solubility :	0.00000851 mg/ml ; 0.0000000207 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.45
Solubility :	0.000000147 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

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

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