4-Bromo-6-hydroxypyridazin-3(2H)-one

Introduction

CAS No. :	1822714-67-9	MDL No. :	MFCD18070733
Formula :	C4H3BrN2O2	Boiling Point :	-
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 :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.58
TPSA :	65.98 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.04 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	12.2 mg/ml ; 0.0636 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.77 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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