2,3-Dihydrothieno[3,4-b][1,4]dioxine

Introduction

CAS No. :	126213-50-1	MDL No. :	MFCD02093622
Formula :	C6H6O2S	Boiling Point :	No data available
Linear Structure Formula :	C4H2S(O2C2H4)	InChI Key :	GKWLILHTTGWKLQ-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	4421864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.19
TPSA :	46.7 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.54 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	1.78 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.02 mg/ml ; 0.0212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P264-P280-P302+P352+P312-P403+P233	UN#:	2810
Hazard Statements:	H311+H331-H302-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

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