18087-76-8 6-Chloro-3-nitroimidazo[1,2-b]pyridazine

Introduction

CAS No. :	18087-76-8	MDL No. :	MFCD08276991
Formula :	C6H3ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJEZMDPWGDWYKJ-UHFFFAOYSA-N
M.W :	198.57	Pubchem ID :	10535981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.82
TPSA :	76.01 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.736 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.442 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.83 mg/ml ; 0.0193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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