2-(Ethoxycarbonyl)-6-nitrobenzoic acid

Introduction

CAS No. :	16533-45-2	MDL No. :	MFCD01365751
Formula :	C10H9NO6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZAOZGFHEAVFMM-UHFFFAOYSA-N
M.W :	239.18	Pubchem ID :	12018928
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 :	1.0
Molar Refractivity :	58.31
TPSA :	109.42 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.65 mg/ml ; 0.0069 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.108 mg/ml ; 0.000454 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	5.48 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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