[2,2'-Bipyridine]-6,6'-dicarbonitrile

Introduction

CAS No. :	4411-83-0	MDL No. :	MFCD00797251
Formula :	C12H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTYGOEZHIBSNMW-UHFFFAOYSA-N
M.W :	206.20	Pubchem ID :	3491825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.9
TPSA :	73.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.515 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.383 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00925 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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