2,6-Dibromodithieno[3,2-b:2',3'-d]thiophene

Introduction

CAS No. :	67061-69-2	MDL No. :	MFCD11215199
Formula :	C8H2Br2S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UTKPZZGBROTDKR-UHFFFAOYSA-N
M.W :	354.10	Pubchem ID :	11382649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.48
TPSA :	84.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	5.86
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	7.37
Consensus Log Po/w :	5.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.35
Solubility :	0.000157 mg/ml ; 0.000000443 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.41
Solubility :	0.0000137 mg/ml ; 0.0000000388 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00214 mg/ml ; 0.00000605 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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