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

Introduction

CAS No. :	1098102-93-2	MDL No. :	MFCD16619393
Formula :	C19H26Br2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHOKPJYTDZFNDN-UHFFFAOYSA-N
M.W :	510.35	Pubchem ID :	53439871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.63
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.26
TPSA :	82.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.49
Log Po/w (XLOGP3) :	10.44
Log Po/w (WLOGP) :	8.57
Log Po/w (MLOGP) :	6.1
Log Po/w (SILICOS-IT) :	9.71
Consensus Log Po/w :	8.06

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.96
Solubility :	0.000000559 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.12
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.65
Solubility :	0.00000113 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.01

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

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