O-(4-Nitrobenzoyl)hydroxylamine

Introduction

CAS No. :	35657-36-4	MDL No. :	MFCD11976095
Formula :	C7H6N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VTKRSTQMGNRMHL-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	426419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.44
TPSA :	98.14 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.69 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.8
Solubility :	0.292 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	14.2 mg/ml ; 0.078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330-P302+P352-P333+P313-P321-P261-P272-P280-P363-P501	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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