(3,3'-Difluoro-[2,2'-bithiophene]-5,5'-diyl)bis(trimethylstannane)

Introduction

CAS No. :	1619967-09-7	MDL No. :	MFCD30543603
Formula :	C14H20F2S2Sn2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHSHSFDCEZYLMZ-UHFFFAOYSA-N
M.W :	527.86	Pubchem ID :	127256180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.51
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.86
Log Po/w (WLOGP) :	5.69
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	6.23
Consensus Log Po/w :	4.73

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.61
Solubility :	0.0000131 mg/ml ; 0.0000000248 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.86
Solubility :	0.00000736 mg/ml ; 0.0000000139 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000583 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.88

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P284-P301+P310+P330-P302+P352+P310+P361+P364-P304+P340+P310-P391-P403+P233-P405-P501	UN#:	3146
Hazard Statements:	H300+H310+H330-H410	Packing Group:	Ⅰ
GHS Pictogram:

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