(3-(Methoxycarbonyl)-5-nitrophenyl)boronic acid

Introduction

CAS No. :	117342-20-8	MDL No. :	MFCD02179469
Formula :	C8H8BNO6	Boiling Point :	-
Linear Structure Formula :	CH3OOCC6H3(NO2)B(OH)2	InChI Key :	CDGIRLKQNJXHBJ-UHFFFAOYSA-N
M.W :	224.96	Pubchem ID :	2773492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.37
TPSA :	112.58 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	-2.92
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	6.06 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	0.808 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	39.7 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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