(3,5-Bis(methoxycarbonyl)phenyl)boronic acid

Introduction

CAS No. :	177735-55-6	MDL No. :	MFCD11053854
Formula :	C10H11BO6	Boiling Point :	-
Linear Structure Formula :	(CH3OOC)2C6H3B(OH)2	InChI Key :	WEJWFDLAZSVCJK-UHFFFAOYSA-N
M.W :	238.00	Pubchem ID :	19363104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.83
TPSA :	93.06 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.25 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.09 mg/ml ; 0.0088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	8.48 mg/ml ; 0.0356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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