1,3-Diallyl-1,3,5-triazinane-2,4,6-trione

Introduction

CAS No. :	6294-79-7	MDL No. :	MFCD00767871
Formula :	C9H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCBVELLBUAKUNE-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	94974
Synonyms :		Chemical Name :	1,3-Diallyl-1,3,5-triazinane-2,4,6-trione

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.39
TPSA :	76.86 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	7.07 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.54 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	18.2 mg/ml ; 0.0871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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