4,4,5,5-Tetramethyl-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	680596-79-6	MDL No. :	MFCD04115656
Formula :	C14H23BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JCHWHOHZZYWUMP-UHFFFAOYSA-N
M.W :	266.14	Pubchem ID :	3697076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.86
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 :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.815 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	2.01 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.32 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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