4,6-Dihydrothieno[3,4-b]thiophene-2-carboxylic acid

Introduction

CAS No. :	7712-05-2	MDL No. :	MFCD20642620
Formula :	C7H6O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RBINIIIGSUWMLQ-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	67111556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.69
TPSA :	90.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	1.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.12 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.171 mg/ml ; 0.00092 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.69 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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