1-(2-Methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3

Introduction

CAS No. :	781661-94-7	MDL No. :	MFCD11983133
Formula :	C20H19BrN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBIYUDDJPRGKNJ-UHFFFAOYSA-M
M.W :	443.29	Pubchem ID :	11178236
Synonyms :		Chemical Name :	1-(2-Methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium bromide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.26
TPSA :	77.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.94
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	-1.65
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0267 mg/ml ; 0.0000603 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.68
Solubility :	0.0929 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000576 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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