Thieno[3,2-b]thiophene

Introduction

CAS No. :	251-41-2	MDL No. :	MFCD00179479
Formula :	C6H4S2	Boiling Point :	-
Linear Structure Formula :	SCHCHCSCHCHC	InChI Key :	VJYJJHQEVLEOFL-UHFFFAOYSA-N
M.W :	140.23	Pubchem ID :	136063
Synonyms :	1,4-Thiophthene	Chemical Name :	Thieno[3,2-b]thiophene

Physicochemical Properties

Num. heavy atoms :	8
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 :	39.7
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.0978 mg/ml ; 0.000697 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0396 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.365 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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