2-Hydroxy-5-nitrobenzamide

Introduction

CAS No. :	2912-78-9	MDL No. :	MFCD12027045
Formula :	C7H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVIKHLOGVRDSGQ-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	12325176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.38
TPSA :	109.14 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-1.62
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.04 mg/ml ; 0.00571 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0461 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	29.3 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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