N2,N2,N4,N4,N6,N6-Hexamethyl-1,3,5-triazine-2,4,6-triamine

Introduction

CAS No. :	645-05-6	MDL No. :	MFCD00549245
Formula :	C9H18N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUVWYPNAQBNQJQ-UHFFFAOYSA-N
M.W :	210.28	Pubchem ID :	2123
Synonyms :	ENT-50852;RB-1515;HMM;2,4,6-Tris(dimethylamino)-1,3,5-triazine;NSC13875;Hexamethylmelamine;WR-95704	Chemical Name :	N2,N2,N4,N4,N6,N6-Hexamethyl-1,3,5-triazine-2,4,6-triamine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.45
TPSA :	48.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.23 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0837 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	5.04 mg/ml ; 0.024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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