(5-(Methoxycarbonyl)furan-2-yl)boronic acid

Introduction

CAS No. :	876189-20-7	MDL No. :	MFCD16660203
Formula :	C6H7BO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGQQERRFTSQHHN-UHFFFAOYSA-N
M.W :	169.93	Pubchem ID :	12163655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.81
TPSA :	79.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	-1.39
Consensus Log Po/w :	-0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	14.4 mg/ml ; 0.0845 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	7.71 mg/ml ; 0.0454 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	45.4 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P270-P304+P340+P312-P405-P332+P313-P261-P271-P280-P305+P351+P338-P264-P301+P312+P330-P403+P233-P501-P302+P352	UN#:	N/A
Hazard Statements:	H302-H319-H335-H315	Packing Group:	N/A
GHS Pictogram:

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