N,O-Dimethylhydroxylamine hydrochloride

Introduction

CAS No. :	6638-79-5	MDL No. :	MFCD00012485
Formula :	C2H8ClNO	Boiling Point :	-
Linear Structure Formula :	(CH3)(OCH3)NH·HCl	InChI Key :	USZLCYNVCCDPLQ-UHFFFAOYSA-N
M.W :	97.54	Pubchem ID :	81138
Synonyms :	N,O-Dimethylhydroxylamine hydrochloride	Chemical Name :	N,O-Dimethylhydroxylamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.47
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	-3.12
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	-0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	16.1 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	21.3 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	51.8 mg/ml ; 0.531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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