887625-09-4 2-Amino-6-chloroimidazo[1,2-b]pyridazine

Introduction

CAS No. :	887625-09-4	MDL No. :	MFCD16495902
Formula :	C6H5ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEHNVCGISXDBIG-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	49758021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.4
TPSA :	56.21 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.39 mg/ml ; 0.00826 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.31 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.83 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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