5-Bromo-6-phenylpyridazin-3(2H)-one

Introduction

CAS No. :	90766-97-5	MDL No. :	MFCD02083298
Formula :	C10H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMKYEOKAMFRYQC-UHFFFAOYSA-N
M.W :	251.08	Pubchem ID :	2767911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.99
TPSA :	45.75 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.119 mg/ml ; 0.000472 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.443 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00292 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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