4-Bromo-5-ethoxyfuran-2(5H)-one

Introduction

CAS No. :	32978-38-4	MDL No. :	MFCD09953779
Formula :	C6H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPULYXZQTHMKTL-UHFFFAOYSA-N
M.W :	207.02	Pubchem ID :	12423224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.61
TPSA :	35.53 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	5.09 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	10.0 mg/ml ; 0.0485 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.11 mg/ml ; 0.0295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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