(3-Methylbenzofuran-2-yl)boronic acid

Introduction

CAS No. :	845457-55-8	MDL No. :	MFCD18383018
Formula :	C9H9BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXPBYTSLFQFSCG-UHFFFAOYSA-N
M.W :	175.98	Pubchem ID :	46785637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.01
TPSA :	53.6 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.694 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.754 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.482 mg/ml ; 0.00274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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