2,4,6-Trimethyl-2,4,6-triphenyl-1,3,5,2,4,6-trioxatrisilinane(mixture of tetramer)

Introduction

CAS No. :	546-45-2	MDL No. :	MFCD00053565
Formula :	C21H24O3Si3	Boiling Point :	No data available
Linear Structure Formula :	Si3O3(C6H5)3(CH3)3	InChI Key :	HAURRGANAANPSQ-UHFFFAOYSA-N
M.W :	408.67	Pubchem ID :	18901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.34
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	6.9
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	3.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.02
Solubility :	0.0000394 mg/ml ; 0.0000000964 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.29
Solubility :	0.0000208 mg/ml ; 0.000000051 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000379 mg/ml ; 0.0000000093 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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