1,3-Bis(3,4-dicyanophenoxy)benzene

Introduction

CAS No. :	72452-47-2	MDL No. :	MFCD00187723
Formula :	C22H10N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSIIVKRGBWPLNS-UHFFFAOYSA-N
M.W :	362.34	Pubchem ID :	988678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.33
TPSA :	113.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00685 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000423 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000224 mg/ml ; 0.0000000618 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.49

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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