3,4-Dimethylthieno[2,3-b]thiophene-2,5-dicarboxylic acid

Introduction

CAS No. :	175202-55-8	MDL No. :	MFCD00067989
Formula :	C10H8O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JARLNIWLMPUVAR-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	2778763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.55
TPSA :	131.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	2.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0398 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-5.83
Solubility :	0.000377 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.87 mg/ml ; 0.00728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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

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