5,5'-Bis(trimethylstannyl)-2,2'-bithiophene

Introduction

CAS No. :	143367-56-0	MDL No. :	MFCD21363046
Formula :	C14H22S2Sn2	Boiling Point :	No data available
Linear Structure Formula :	(SC4H2Sn(CH3)3)2	InChI Key :	DOIRPCDOGSNNCS-UHFFFAOYSA-N
M.W :	491.87	Pubchem ID :	635441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.59
TPSA :	56.48 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) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.65
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	4.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.29
Solubility :	0.0000251 mg/ml ; 0.000000051 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.64
Solubility :	0.0000113 mg/ml ; 0.000000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000179 mg/ml ; 0.000000363 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P284-P301+P310-P302+P352-P304+P340-P310-P320-P330-P361-P363-P391-P403+P233-P405-P501	UN#:	3146
Hazard Statements:	H300+H310+H330-H410	Packing Group:	Ⅱ
GHS Pictogram:

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