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

Introduction

CAS No. :	1024594-86-2	MDL No. :	MFCD19440952
Formula :	C7H2Br2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZZZIBXZKLAXSO-UHFFFAOYSA-N
M.W :	342.03	Pubchem ID :	67111051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.06
TPSA :	93.78 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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00214 mg/ml ; 0.00000625 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000205 mg/ml ; 0.000000601 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0757 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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

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