Methyl 8-(tert-butyl)-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate

Introduction

CAS No. :	1690176-75-0	MDL No. :	MFCD28144723
Formula :	C12H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUYKWCFRPDFUQU-UHFFFAOYSA-N
M.W :	267.71	Pubchem ID :	117978438
Synonyms :	IUN76750	Chemical Name :	Methyl 8-(tert-butyl)-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.55
TPSA :	56.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0591 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0264 mg/ml ; 0.0000986 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0647 mg/ml ; 0.000242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

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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