299-11-6 5-Methylphenazin-5-ium methyl sulfate

Introduction

CAS No. :	299-11-6	MDL No. :	MFCD00011923
Formula :	C14H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXGJTUSBYWCRBK-UHFFFAOYSA-M
M.W :	306.34	Pubchem ID :	9285
Synonyms :	5-Methylphenazinium methylsulfate;Phenazine (methosulfate);NSC 34661	Chemical Name :	5-Methylphenazin-5-ium methyl sulfate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.53
TPSA :	91.58 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.3
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.129 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.105 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00819 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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

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