Octyl 4,6-dibromothieno[3,4-b]thiophene-2-carboxylate

Introduction

CAS No. :	1160823-85-7	MDL No. :	MFCD26939242
Formula :	C15H18Br2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWISHXSLVTWFNR-UHFFFAOYSA-N
M.W :	454.24	Pubchem ID :	101043410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.03
TPSA :	82.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.53
Log Po/w (XLOGP3) :	8.27
Log Po/w (WLOGP) :	7.01
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	8.09
Consensus Log Po/w :	6.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.55
Solubility :	0.0000127 mg/ml ; 0.0000000279 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.87
Solubility :	0.0000000611 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.1
Solubility :	0.0000364 mg/ml ; 0.0000000802 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.57

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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