Thieno[3,2-b]thiophene-2,5-dicarbaldehyde

Introduction

CAS No. :	37882-75-0	MDL No. :	MFCD03931117
Formula :	C8H4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBKNFAFBINVTOP-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	361865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.48
TPSA :	90.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.267 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0283 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.602 mg/ml ; 0.00307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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