4-Amino-6-methoxy-1-phenylpyridazin-1-ium methyl sulfate

Introduction

CAS No. :	30578-37-1	MDL No. :	MFCD00865972
Formula :	C12H15N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEASXVYVFFXULL-UHFFFAOYSA-N
M.W :	313.33	Pubchem ID :	71926
Synonyms :	Amezinium metilsulfate;Lu-1631;Risumic;Regulton;methylsulfate;Amezinium	Chemical Name :	4-Amino-6-methoxy-1-phenylpyridazin-1-ium methyl sulfate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.49
TPSA :	126.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.97
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.732 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.179 mg/ml ; 0.000573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.237 mg/ml ; 0.000755 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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