(5-Formylfuran-2-yl)boronic acid

Introduction

CAS No. :	27329-70-0	MDL No. :	MFCD01114696
Formula :	C5H5BO4	Boiling Point :	-
Linear Structure Formula :	HCOC4H2OB(OH)2	InChI Key :	JUWYQISLQJRRNT-UHFFFAOYSA-N
M.W :	139.90	Pubchem ID :	2734355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.92
TPSA :	70.67 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	23.8 mg/ml ; 0.17 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	25.2 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	52.8 mg/ml ; 0.378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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