1,3,5-Tris(4-(tert-butyl)-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazinane-2,4,6-trione

Introduction

CAS No. :	40601-76-1	MDL No. :	MFCD00192555
Formula :	C42H57N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYXJKPCGSGVSBO-UHFFFAOYSA-N
M.W :	699.92	Pubchem ID :	93221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	51
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	210.14
TPSA :	126.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.92
Log Po/w (XLOGP3) :	10.0
Log Po/w (WLOGP) :	7.18
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	9.57
Consensus Log Po/w :	7.52

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.23
Solubility :	0.0000000409 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-12.59
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.08
Solubility :	0.0000000059 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine