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

Introduction

CAS No. :	476004-80-5	MDL No. :	MFCD05664108
Formula :	C11H17BO2S	Boiling Point :	No data available
Linear Structure Formula :	C4H2S(CH3)B(OC(CH3)2)2	InChI Key :	LTOLNTYOBPPFLS-UHFFFAOYSA-N
M.W :	224.13	Pubchem ID :	11816940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.76
TPSA :	46.7 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.109 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0484 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.049 mg/ml ; 0.000219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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