5-Fluoro-4,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	1611002-56-2	MDL No. :	MFCD30489168
Formula :	C20H23FN2S3Sn2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MBFGAZRENCVSAJ-UHFFFAOYSA-N
M.W :	644.02	Pubchem ID :	90317501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.96
TPSA :	110.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.25
Log Po/w (WLOGP) :	6.8
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	8.0
Consensus Log Po/w :	5.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.27
Solubility :	0.000000347 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.43
Solubility :	0.0000000238 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.24
Solubility :	0.000000368 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P284-P301+P310+P330-P302+P352+P310-P304+P340+P310-P314-P361+P364-P391-P403+P233-P405-P501	UN#:	3146
Hazard Statements:	H300+H310+H330-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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