4-Bromo-5-methyl-1H-pyrazol-3(2H)-one

Introduction

CAS No. :	89363-91-7	MDL No. :	MFCD16620112
Formula :	C4H5BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFEULJIQSHXRQK-UHFFFAOYSA-N
M.W :	177.00	Pubchem ID :	14711386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.08
TPSA :	48.65 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.63 mg/ml ; 0.0092 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	4.24 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.74 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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