2-(Benzo[b]thiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	501945-71-7	MDL No. :	MFCD05664405
Formula :	C14H17BO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFTHTJAPODJVSL-UHFFFAOYSA-N
M.W :	260.16	Pubchem ID :	2795455
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.3
TPSA :	46.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0152 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00639 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00296 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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