3-(2-(2-(2-Methoxyethoxy)ethoxy)ethoxy)thiophene

Introduction

CAS No. :	282540-12-9	MDL No. :	MFCD31715118
Formula :	C11H18O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JGKVRFWKUBAWKK-UHFFFAOYSA-N
M.W :	246.32	Pubchem ID :	57116513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.91
TPSA :	65.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	5.51 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.99 mg/ml ; 0.00809 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0874 mg/ml ; 0.000355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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

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