2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarbaldehyde

Introduction

CAS No. :	211235-87-9	MDL No. :	MFCD01651767
Formula :	C8H6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYWUVHMKKSZDJH-UHFFFAOYSA-N
M.W :	198.20	Pubchem ID :	3430937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.96
TPSA :	80.84 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.18 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.27 mg/ml ; 0.00641 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	4.98 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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