2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene

Introduction

CAS No. :	1089687-05-7	MDL No. :	MFCD16621138
Formula :	C24H36Br2S2Si	Boiling Point :	-
Linear Structure Formula :	(C8H17)2SiC8H2S2Br2	InChI Key :	CMMVJTQAECTXDZ-UHFFFAOYSA-N
M.W :	576.57	Pubchem ID :	58289200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.67
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.08
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.67
Log Po/w (XLOGP3) :	13.04
Log Po/w (WLOGP) :	9.31
Log Po/w (MLOGP) :	7.57
Log Po/w (SILICOS-IT) :	10.75
Consensus Log Po/w :	9.27

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.09
Solubility :	0.0000000046 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.27
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.68
Solubility :	0.0000000122 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.0

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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