4-Bromo-1,2-dihydropyridazine-3,6-dione

Introduction

CAS No. :	15456-86-7	MDL No. :	MFCD12923098
Formula :	C4H3BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMASTHFFAMGJKZ-UHFFFAOYSA-N
M.W :	190.98	Pubchem ID :	254942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.38
TPSA :	65.72 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.42 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	26.4 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.91 mg/ml ; 0.00476 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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