1,2,4-Triazine-3,5(2H,4H)-dione

Introduction

CAS No. :	461-89-2	MDL No. :	MFCD00006456
Formula :	C3H3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSPYSWLZOPCOLO-UHFFFAOYSA-N
M.W :	113.07	Pubchem ID :	68037
Synonyms :	6AU	Chemical Name :	1,2,4-Triazine-3,5(2H,4H)-dione

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.87
TPSA :	79.13 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	31.1 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	52.8 mg/ml ; 0.467 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	95.8 mg/ml ; 0.847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P308+P313-P330-P332+P313-P362+P364-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335-H361	Packing Group:	Ⅱ
GHS Pictogram:

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