5,5-Dioctyl-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-dibenzo[b,d]silole

Introduction

CAS No. :	958293-23-7	MDL No. :	MFCD16621135
Formula :	C40H64B2O4Si	Boiling Point :	-
Linear Structure Formula :	(C8H17)2SiC12H6(BO2C2(CH3)4)2	InChI Key :	QLOFNQWFMMGWBX-UHFFFAOYSA-N
M.W :	658.64	Pubchem ID :	57892310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.7
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	208.88
TPSA :	36.92 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) :	-0.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.11
Log Po/w (WLOGP) :	8.55
Log Po/w (MLOGP) :	5.61
Log Po/w (SILICOS-IT) :	8.79
Consensus Log Po/w :	7.41

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.95
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.97
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.27
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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