4,4,5,5-Tetramethyl-2-(4-(methylthio)phenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	190788-58-0	MDL No. :	MFCD05155222
Formula :	C13H19BO2S	Boiling Point :	-
Linear Structure Formula :	CH3SC6H4B(OC(CH3)2)2	InChI Key :	QECMXXYJBBIFRJ-UHFFFAOYSA-N
M.W :	250.16	Pubchem ID :	17750281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.64
TPSA :	43.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0529 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0239 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00793 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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