4,6-Dimorpholino-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

Introduction

CAS No. :	326914-06-1	MDL No. :	MFCD00489974
Formula :	C17H21N7O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSSXBKQZZINCRI-UHFFFAOYSA-N
M.W :	387.39	Pubchem ID :	2834965
Synonyms :		Chemical Name :	4,6-Dimorpholino-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.65
TPSA :	121.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.158 mg/ml ; 0.000409 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0378 mg/ml ; 0.0000974 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.114 mg/ml ; 0.000293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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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