4-Bromo-6-methyl-2H-pyran-2-one

Introduction

CAS No. :	132559-91-2	MDL No. :	MFCD23136928
Formula :	C6H5BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLFSFJYWGVKYRP-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	11286939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.64
TPSA :	30.21 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.606 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.9 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.126 mg/ml ; 0.000665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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