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

Introduction

CAS No. :	1025-15-6	MDL No. :	MFCD00006554
Formula :	C12H15N3O3	Boiling Point :	No data available
Linear Structure Formula :	C3O3(NCH2CHCH2)3	InChI Key :	KOMNUTZXSVSERR-UHFFFAOYSA-N
M.W :	249.27	Pubchem ID :	13931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.43
TPSA :	66.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.16 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.26 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	20.5 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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