1,3,5-Triazine-2,4,6-triamine

Introduction

CAS No. :	108-78-1	MDL No. :	MFCD00006055
Formula :	C3H6N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDSHMPZPIAZGSV-UHFFFAOYSA-N
M.W :	126.12	Pubchem ID :	7955
Synonyms :		Chemical Name :	1,3,5-Triazine-2,4,6-triamine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.04
TPSA :	116.73 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) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	-1.36
Log Po/w (MLOGP) :	-1.92
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	70.6 mg/ml ; 0.56 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	33.1 mg/ml ; 0.262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	86.9 mg/ml ; 0.689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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