N,2-Dihydroxy-5-nitrobenzamide

Introduction

CAS No. :	61494-42-6	MDL No. :	MFCD00818219
Formula :	C7H6N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FYKZWVSSOQBABP-UHFFFAOYSA-N
M.W :	198.13	Pubchem ID :	10352691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.21
TPSA :	115.38 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.04
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-2.12
Consensus Log Po/w :	-0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.26 mg/ml ; 0.00637 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.046 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	46.0 mg/ml ; 0.232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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