33050-38-3 3,6-Dichloro-[1,2,4]triazolo[4,3-b]pyridazine

Introduction

CAS No. :	33050-38-3	MDL No. :	MFCD00139673
Formula :	C5H2Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHVQNULRPMZYEO-UHFFFAOYSA-N
M.W :	189.00	Pubchem ID :	1482346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	40.8
TPSA :	43.08 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.411 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.25 mg/ml ; 0.00663 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.503 mg/ml ; 0.00266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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