2,2'-Bipyridine

Introduction

CAS No. :	366-18-7	MDL No. :	MFCD00006212
Formula :	C10H8N2	Boiling Point :	-
Linear Structure Formula :	((NC5H4)2)	InChI Key :	ROFVEXUMMXZLPA-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	1474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.47
TPSA :	25.78 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 :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.584 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	3.5 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0109 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310-P302+P352+P312-P361+P364	UN#:	2811
Hazard Statements:	H301+H311	Packing Group:	Ⅲ
GHS Pictogram:

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