2-(3,3-Dimethylbut-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	154820-99-2	MDL No. :	MFCD08276881
Formula :	C12H23BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTGDQOPDGQPGRO-CMDGGOBGSA-N
M.W :	210.12	Pubchem ID :	11769738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.01
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.111 mg/ml ; 0.000526 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0445 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.344 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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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