2-Nitroisophthalic acid

Introduction

CAS No. :	21161-11-5	MDL No. :	MFCD00017007
Formula :	C8H5NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CAHWDGJDQYAFHM-UHFFFAOYSA-N
M.W :	211.13	Pubchem ID :	88806
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 :	2.0
Molar Refractivity :	49.18
TPSA :	120.42 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.75 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-2.91
Solubility :	0.26 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	61.9 mg/ml ; 0.293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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