O-(2,4-Dinitrophenyl)hydroxylamine

Introduction

CAS No. :	17508-17-7	MDL No. :	MFCD00075001
Formula :	C6H5N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLACRFYIUQZNIV-UHFFFAOYSA-N
M.W :	199.12	Pubchem ID :	87140
Synonyms :		Chemical Name :	O-(2,4-Dinitrophenyl)hydroxylamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.48
TPSA :	126.89 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) :	0.36
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	-3.51
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.62 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-2.94
Solubility :	0.227 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	56.6 mg/ml ; 0.284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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