2,2',3,3'-Tetrahydro-5,5'-bithieno[3,4-b][1,4]dioxine

Introduction

CAS No. :	195602-17-6	MDL No. :	MFCD01325574
Formula :	C12H10O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XECCJSBEUDPALF-UHFFFAOYSA-N
M.W :	282.34	Pubchem ID :	3761770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.37
TPSA :	93.4 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 :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0993 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0274 mg/ml ; 0.0000969 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0866 mg/ml ; 0.000307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

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

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