4,7-Bis(5-bromothiophen-2-yl)benzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	288071-87-4	MDL No. :	MFCD16619295
Formula :	C14H6Br2N2S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZIIMIGRZSUYQGW-UHFFFAOYSA-N
M.W :	458.21	Pubchem ID :	22381654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.44
TPSA :	110.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	6.53
Log Po/w (WLOGP) :	6.67
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	8.26
Consensus Log Po/w :	5.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.33
Solubility :	0.0000213 mg/ml ; 0.0000000465 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.65
Solubility :	0.00000103 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.74
Solubility :	0.00000832 mg/ml ; 0.0000000182 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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