Methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate

Introduction

CAS No. :	42933-07-3	MDL No. :	MFCD00463742
Formula :	C7H5BrO4	Boiling Point :	-
Linear Structure Formula :	C5O2H2BrCO2CH3	InChI Key :	CGWCMWNFFICVFC-UHFFFAOYSA-N
M.W :	233.02	Pubchem ID :	680940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.96
TPSA :	56.51 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.14 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.15 mg/ml ; 0.00922 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.314 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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