O-[(3-Pyridyl)methyl]hydroxylamine

Introduction

CAS No. :	37832-20-5	MDL No. :	MFCD13175304
Formula :	C6H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVPSRTVMZGECAT-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	12213991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.0
TPSA :	48.14 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	18.5 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	58.9 mg/ml ; 0.475 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.12 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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