5-Nitrobenzene-1,2,3-tricarboxylic acid

Introduction

CAS No. :	3807-81-6	MDL No. :	MFCD03839939
Formula :	C9H5NO8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIRNHRJGEAFKPM-UHFFFAOYSA-N
M.W :	255.14	Pubchem ID :	14434859
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.14
TPSA :	157.72 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.49
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-1.98
Consensus Log Po/w :	-0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	6.23 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-3.21
Solubility :	0.159 mg/ml ; 0.000623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.1
Solubility :	318.0 mg/ml ; 1.25 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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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