365564-05-2 1,3,5-Tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene

Introduction

CAS No. :	365564-05-2	MDL No. :	MFCD17167305
Formula :	C24H39B3O6	Boiling Point :	No data available
Linear Structure Formula :	C6H3(B(OC(CH3)2)2)3	InChI Key :	VKOLBYNBPONPAE-UHFFFAOYSA-N
M.W :	456.00	Pubchem ID :	56776718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.87
TPSA :	55.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.000957 mg/ml ; 0.0000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.00076 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.06
Solubility :	0.0000394 mg/ml ; 0.0000000863 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.51

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