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

Introduction

CAS No. :	71-33-0	MDL No. :	MFCD00023157
Formula :	C3H3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEWRKGDRYZIFNP-UHFFFAOYSA-N
M.W :	113.07	Pubchem ID :	6275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.48
TPSA :	78.61 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) :	-8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.12
Log Po/w (XLOGP3) :	-1.87
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-1.68
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	-0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.08
Solubility :	137.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (Ali) :	0.74
Solubility :	619.0 mg/ml ; 5.48 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	10.4 mg/ml ; 0.092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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