4,4,5,5-Tetramethyl-2-(2-methylprop-1-en-1-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	126689-00-7	MDL No. :	MFCD09842762
Formula :	C10H19BO2	Boiling Point :	No data available
Linear Structure Formula :	((CH3)4BO2C2)CHC(CH3)2	InChI Key :	LWXHOCHDERDUID-UHFFFAOYSA-N
M.W :	182.07	Pubchem ID :	15148447
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.65
TPSA :	18.46 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 :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.334 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.2 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.826 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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

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