6-Aminopyridazin-3(2H)-one

Introduction

CAS No. :	57041-95-9	MDL No. :	MFCD11520599
Formula :	C4H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMZLICVOTDAZOX-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	1201445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.26
TPSA :	71.77 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) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	-1.55
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.11
Solubility :	86.8 mg/ml ; 0.781 mol/l
Class :	Very soluble
Log S (Ali) :	0.55
Solubility :	394.0 mg/ml ; 3.55 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	8.07 mg/ml ; 0.0726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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