4,4'-Bipyridine

Introduction

CAS No. :	553-26-4	MDL No. :	MFCD00006416
Formula :	C10H8N2	Boiling Point :	-
Linear Structure Formula :	(NC5H4)(C5H4N)	InChI Key :	MWVTWFVJZLCBMC-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	11107
Synonyms :		Chemical Name :	4,4'-Bipyridine

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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.803 mg/ml ; 0.00514 mol/l
Class :	Soluble
Log S (Ali) :	-1.42
Solubility :	5.93 mg/ml ; 0.0379 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 :	1.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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