O-(2-Methylallyl)hydroxylamine hydrochloride

Introduction

CAS No. :	54149-64-3	MDL No. :	MFCD09838139
Formula :	C4H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRGVYBHREJFCJX-UHFFFAOYSA-N
M.W :	123.58	Pubchem ID :	12498586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.63
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	5.44 mg/ml ; 0.044 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.23 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	49.7 mg/ml ; 0.402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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