[2,2'-Bipyridine]-6,6'(1H,1'H)-dione

Introduction

CAS No. :	103505-54-0	MDL No. :	MFCD18452865
Formula :	C10H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POJMWJLYXGXUNU-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	363601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.12
TPSA :	65.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.09 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	15.8 mg/ml ; 0.0838 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0195 mg/ml ; 0.000104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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