2,5-Dibromothieno[3,2-b]thiophene

Introduction

CAS No. :	25121-87-3	MDL No. :	MFCD03931293
Formula :	C6H2Br2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APDAUBNBDJUQGW-UHFFFAOYSA-N
M.W :	298.02	Pubchem ID :	3597455
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.1
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	5.72
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00157 mg/ml ; 0.00000527 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000627 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0147 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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