Dithieno[3,2-b:2',3'-d]thiophene

Introduction

CAS No. :	3593-75-7	MDL No. :	MFCD06656577
Formula :	C8H4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGWBXRXNERKBSJ-UHFFFAOYSA-N
M.W :	196.31	Pubchem ID :	137985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	55.09
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) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	6.11
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0125 mg/ml ; 0.0000635 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00102 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0541 mg/ml ; 0.000275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

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

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