230299-21-5 4,4,4',4',6,6'-Hexamethyl-2,2'-bi(1,3,2-dioxaborinane)

Introduction

CAS No. :	230299-21-5	MDL No. :	MFCD06246008
Formula :	C12H24B2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEBSWKNVDRJVHN-UHFFFAOYSA-N
M.W :	253.94	Pubchem ID :	2734616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.61
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.258 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.234 mg/ml ; 0.000923 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.948 mg/ml ; 0.00373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.26

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:

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