4,4-dinitro-2,2-Bipyridine

Introduction

CAS No. :	18511-72-3	MDL No. :	MFCD06657644
Formula :	C10H6N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULRVNIRBWWMQJT-UHFFFAOYSA-N
M.W :	246.18	Pubchem ID :	11519563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.11
TPSA :	117.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-1.92
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.03 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.155 mg/ml ; 0.000631 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.285 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P210-P240-P241-P264-P270-P280-P310-P330-P370+P378-P405-P501	UN#:	2926
Hazard Statements:	H301-H228	Packing Group:	Ⅲ
GHS Pictogram:

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