3-Methoxythiophene

Introduction

CAS No. :	17573-92-1	MDL No. :	MFCD00043894
Formula :	C5H6OS	Boiling Point :	No data available
Linear Structure Formula :	SC4H3(OCH3)	InChI Key :	RFSKGCVUDQRZSD-UHFFFAOYSA-N
M.W :	114.17	Pubchem ID :	140249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.81
TPSA :	37.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.14 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.23 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	2.09 mg/ml ; 0.0183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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