Methyl thieno[3,4-b]thiophene-2-carboxylate

Introduction

CAS No. :	14630-09-2	MDL No. :	MFCD28015646
Formula :	C8H6O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZQBTRYNPBOBGC-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	19007653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.98
TPSA :	82.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.125 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0124 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.403 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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