2,6-Dimethoxyphenylboronic acid

Introduction

CAS No. :	23112-96-1	MDL No. :	MFCD01318987
Formula :	C8H11BO4	Boiling Point :	-
Linear Structure Formula :	(CH3O)2C6H3B(OH)2	InChI Key :	BKWVXPCYDRURMK-UHFFFAOYSA-N
M.W :	181.98	Pubchem ID :	2734343
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.25
TPSA :	58.92 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.6 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.7 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.21 mg/ml ; 0.0286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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