2-Hydroxy-3,5-dinitrobenzoic acid

Introduction

CAS No. :	609-99-4	MDL No. :	MFCD00007104
Formula :	C7H4N2O7	Boiling Point :	-
Linear Structure Formula :	(NO2)2C6H2(OH)CO2H	InChI Key :	LWFUFLREGJMOIZ-UHFFFAOYSA-N
M.W :	228.12	Pubchem ID :	11873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.07
TPSA :	149.17 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.16
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-3.41
Consensus Log Po/w :	-0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.885 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00794 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	0.04
Solubility :	247.0 mg/ml ; 1.08 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P270-P280-P301+P312+P330-P370+P378-P501	UN#:	1325
Hazard Statements:	H228-H302	Packing Group:	Ⅱ
GHS Pictogram:

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