1,4-Di(pyridin-4-yl)benzene

Introduction

CAS No. :	113682-56-7	MDL No. :	MFCD00445845
Formula :	C16H12N2	Boiling Point :	No data available
Linear Structure Formula :	NC5H4C6H4C5H4N	InChI Key :	MAWKLXRVKVOYLR-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	5250442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.9
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0441 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.179 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.0000471 mg/ml ; 0.000000203 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H412	Packing Group:
GHS Pictogram:

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