O-(4-Nitrobenzyl)hydroxylamine hydrochloride

Introduction

CAS No. :	2086-26-2	MDL No. :	MFCD00012954
Formula :	C7H9ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKCAFSOYOMFQSL-UHFFFAOYSA-N
M.W :	204.61	Pubchem ID :	74967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.99
TPSA :	81.07 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	-1.17
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.782 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.137 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.66 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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