6-Amino-2,3-dihydrophthalazine-1,4-dione

Introduction

CAS No. :	3682-14-2	MDL No. :	MFCD00010560
Formula :	C8H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUDPLKWXRLNSPC-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	95014
Synonyms :		Chemical Name :	6-Amino-2,3-dihydrophthalazine-1,4-dione

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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	12.6 mg/ml ; 0.071 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	23.0 mg/ml ; 0.13 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 :	1.97

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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