N-Hydroxyisonicotinimidamide

Introduction

CAS No. :	1594-57-6	MDL No. :	MFCD00125873
Formula :	C6H7N3O	Boiling Point :	No data available
Linear Structure Formula :	C5H4N(C(NH2)NOH)	InChI Key :	-
M.W :	137.14	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.32
TPSA :	69.0 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.16

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 :	20.2 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	26.1 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	3.73 mg/ml ; 0.0272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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