Thieno[3,4-c]furan-1,3-dione

Introduction

CAS No. :	6007-85-8	MDL No. :	MFCD27976700
Formula :	C6H2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQTUSPVIMZCNPC-UHFFFAOYSA-N
M.W :	154.14	Pubchem ID :	315608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.06
TPSA :	71.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.58 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.34 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.94 mg/ml ; 0.0191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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