6-Chloroimidazo[1,2-b]pyridazine-3-carboxylic acid

Introduction

CAS No. :	1208084-53-0	MDL No. :	MFCD11976872
Formula :	C7H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCIGXZXAPJTRTG-UHFFFAOYSA-N
M.W :	197.58	Pubchem ID :	56766638
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 :	1.0
Molar Refractivity :	44.96
TPSA :	67.49 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.15 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.36 mg/ml ; 0.00689 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.88 mg/ml ; 0.0196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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