4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride

Introduction

CAS No. :	3945-69-5	MDL No. :	MFCD03613550
Formula :	C10H17ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMTZEAOGFDXDAD-UHFFFAOYSA-M
M.W :	276.72	Pubchem ID :	2734059
Synonyms :		Chemical Name :	4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.25
TPSA :	66.36 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.17
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	-3.52
Log Po/w (MLOGP) :	-3.56
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	-1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	1.11 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.55 mg/ml ; 0.00559 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.406 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314-H302	Packing Group:	Ⅱ
GHS Pictogram:

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