3,4-Dimethoxythiophene

Introduction

CAS No. :	51792-34-8	MDL No. :	MFCD01096546
Formula :	C6H8O2S	Boiling Point :	No data available
Linear Structure Formula :	C4H2S(OCH3)2	InChI Key :	ZUDCKLVMBAXBIF-UHFFFAOYSA-N
M.W :	144.19	Pubchem ID :	3613501
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.5 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.07 mg/ml ; 0.00741 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 :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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