Ethyl 5-bromo-4-methylbenzofuran-2-carboxylate

Introduction

CAS No. :	1192172-68-1	MDL No. :	MFCD21607419
Formula :	C12H11BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FSIUXWVJERJNOX-UHFFFAOYSA-N
M.W :	283.12	Pubchem ID :	67200885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.97
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0145 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.00987 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00281 mg/ml ; 0.00000993 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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