3-Chloro-[1,2,4]triazolo[4,3-b]pyridazine

Introduction

CAS No. :	33050-36-1	MDL No. :	MFCD04125061
Formula :	C5H3ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPWWYWGHZHRRCW-UHFFFAOYSA-N
M.W :	154.56	Pubchem ID :	1474181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.79
TPSA :	43.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.92 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	10.2 mg/ml ; 0.0657 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.77 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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