Methyl 5-bromofuran-2-carboxylate

Introduction

CAS No. :	2527-99-3	MDL No. :	MFCD00092313
Formula :	C6H5BrO3	Boiling Point :	No data available
Linear Structure Formula :	CH3OCOC4H2OBr	InChI Key :	FBPIDMAELBIRLE-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	599633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.69
TPSA :	39.44 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.636 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.05 mg/ml ; 0.00514 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.584 mg/ml ; 0.00285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine