2,5-Dimethoxythiophene

Introduction

CAS No. :	58386-20-2	MDL No. :	MFCD01096545
Formula :	C6H8O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FPRUDKWOQNIYOG-UHFFFAOYSA-N
M.W :	144.19	Pubchem ID :	143545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.3
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.567 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.216 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	1.82 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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