4-Ethoxycarbonyl-2-nitrophenylboronic acid

Introduction

CAS No. :	5785-70-6	MDL No. :	MFCD02179460
Formula :	C9H10BNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCDAYMSNTGTFDC-UHFFFAOYSA-N
M.W :	238.99	Pubchem ID :	2773403
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.18
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	-2.58
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.78 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-2.82
Solubility :	0.363 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	16.6 mg/ml ; 0.0697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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