O-Allylhydroxylamine Hydrochloride

Introduction

CAS No. :	38945-21-0	MDL No. :	MFCD00012957
Formula :	C3H8ClNO	Boiling Point :	-
Linear Structure Formula :	NH2OCH2CHCH2·HCl	InChI Key :	XIQUJVRFXPBMHS-UHFFFAOYSA-N
M.W :	109.55	Pubchem ID :	3084724
Synonyms :		Chemical Name :	O-Allylhydroxylamine Hydrochloride

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.82
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	14.5 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	8.69 mg/ml ; 0.0793 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.02
Solubility :	116.0 mg/ml ; 1.06 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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