5-Amino-2,3-dihydro-1,4-phthalazinedione

Introduction

CAS No. :	521-31-3	MDL No. :	MFCD00006890
Formula :	C8H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWYHZTIRURJOHG-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	10638
Synonyms :	Diogenes reagent;3-Aminophthalhydrazide;NSC 5064	Chemical Name :	5-Amino-2,3-dihydro-1,4-phthalazinedione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.59
TPSA :	91.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.51 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.81 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.293 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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