O-(2-Methoxyethyl)hydroxylamine hydrochloride

Introduction

CAS No. :	82172-73-4	MDL No. :	MFCD22056494
Formula :	C3H10ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIGOQGWUUYLYLN-UHFFFAOYSA-N
M.W :	127.57	Pubchem ID :	21928861
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.38
TPSA :	44.48 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	59.4 mg/ml ; 0.465 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	61.2 mg/ml ; 0.479 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	101.0 mg/ml ; 0.789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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