2,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]thiophene

Introduction

CAS No. :	924894-85-9	MDL No. :	MFCD22200472
Formula :	C18H26B2O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SIWCRHWJNFQUSJ-UHFFFAOYSA-N
M.W :	392.15	Pubchem ID :	58825499
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.65
TPSA :	93.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00171 mg/ml ; 0.00000437 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.44
Solubility :	0.000142 mg/ml ; 0.000000362 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000717 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

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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