553-53-7 (3-Pyridylcarbonyl)hydrazine

Introduction

CAS No. :	553-53-7	MDL No. :	MFCD00006383
Formula :	C6H7N3O	Boiling Point :	-
Linear Structure Formula :	C5H4N(C(O)NHNH2)	InChI Key :	KFUSANSHCADHNJ-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	11112
Synonyms :	Nicotinic acid hydrazide	Chemical Name :	(3-Pyridylcarbonyl)hydrazine

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 :	2.0
Molar Refractivity :	35.13
TPSA :	68.01 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.07
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	40.5 mg/ml ; 0.295 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	86.3 mg/ml ; 0.629 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.17 mg/ml ; 0.0231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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