230299-46-4 4,4,4',4',6,6,6',6'-Octamethyl-2,2'-bi(1,3,2-dioxaborinane)

Introduction

CAS No. :	230299-46-4	MDL No. :	MFCD03490499
Formula :	C14H28B2O4	Boiling Point :	No data available
Linear Structure Formula :	(BO2(C(CH3)2)2CH2)2	InChI Key :	CZLUUPDJUFXXHF-UHFFFAOYSA-N
M.W :	281.99	Pubchem ID :	15352670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	83.3
TPSA :	36.92 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.112 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.107 mg/ml ; 0.000381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0657 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.76

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

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