1,3,5-Triazinane-2,4,6-trione

Introduction

CAS No. :	108-80-5	MDL No. :	MFCD00082990
Formula :	C3H3N3O3	Boiling Point :	-
Linear Structure Formula :	(HNCO)3	InChI Key :	ZFSLODLOARCGLH-UHFFFAOYSA-N
M.W :	129.07	Pubchem ID :	7956
Synonyms :		Chemical Name :	1,3,5-Triazinane-2,4,6-trione

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	25.9
TPSA :	99.36 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-1.01
Log Po/w (MLOGP) :	-1.92
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	-0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	10.8 mg/ml ; 0.0838 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	3.69 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.48
Solubility :	392.0 mg/ml ; 3.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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