1,4-Dihydrazinylphthalazine sulfate

Introduction

CAS No. :	7327-87-9	MDL No. :	MFCD00035271
Formula :	C8H12N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWHAMWGGORIDBK-UHFFFAOYSA-N
M.W :	288.28	Pubchem ID :	81764
Synonyms :		Chemical Name :	1,4-Dihydrazinylphthalazine sulfate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	68.17
TPSA :	184.86 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	-3.42
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-1.1
Consensus Log Po/w :	-0.81

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.27
Solubility :	537.0 mg/ml ; 1.86 mol/l
Class :	Highly soluble
Log S (Ali) :	0.12
Solubility :	376.0 mg/ml ; 1.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.554 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

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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