N2,N2-Dimethyl-1,3,5-triazine-2,4,6-triamine

Introduction

CAS No. :	1985-46-2	MDL No. :	MFCD00191338
Formula :	C5H10N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEFWDQQGFDLKFK-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	16134
Synonyms :		Chemical Name :	N2,N2-Dimethyl-1,3,5-triazine-2,4,6-triamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.84
TPSA :	93.95 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	-1.41
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.35 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.77 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	33.9 mg/ml ; 0.22 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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