3-Borono-5-nitrobenzoic acid

Introduction

CAS No. :	101084-81-5	MDL No. :	MFCD00757433
Formula :	C7H6BNO6	Boiling Point :	No data available
Linear Structure Formula :	HOOCC6H3(NO2)B(OH)2	InChI Key :	WNIFCLWDGNHGMX-UHFFFAOYSA-N
M.W :	210.94	Pubchem ID :	2773315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.05
TPSA :	123.58 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	-3.4
Consensus Log Po/w :	-1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	9.22 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (Ali) :	-2.33
Solubility :	0.979 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.05
Solubility :	188.0 mg/ml ; 0.891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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