(4,8-Bis((2-ethylhexyl)oxy)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(trimethylstannane)

Introduction

CAS No. :	1160823-78-8	MDL No. :	MFCD20275089
Formula :	C32H54O2S2Sn2	Boiling Point :	No data available
Linear Structure Formula :	C8H2(Sn(CH3)3)2S2(OCH2CH(C2H5)CCH2CH2CH2CH3)2	InChI Key :	XXMOZDBOAIICDA-UHFFFAOYSA-N
M.W :	772.32	Pubchem ID :	58261083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.69
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	183.45
TPSA :	74.94 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) :	-1.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.83
Log Po/w (WLOGP) :	10.4
Log Po/w (MLOGP) :	6.9
Log Po/w (SILICOS-IT) :	11.48
Consensus Log Po/w :	8.52

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-12.52
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.48
Solubility :	0.0 mg/ml ; 3.34e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.06
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.4

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P362-P405-P501	UN#:	3146
Hazard Statements:	H301+H311-H332	Packing Group:	Ⅲ
GHS Pictogram:

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