Diethyl dithieno[3,2-b:2',3'-d]thiophene-2,6-dicarboxylate

Introduction

CAS No. :	502764-52-5	MDL No. :	MFCD23103811
Formula :	C14H12O4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXBIAKZMSXMKTA-UHFFFAOYSA-N
M.W :	340.44	Pubchem ID :	11290764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.26
TPSA :	137.32 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	6.51
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00309 mg/ml ; 0.00000908 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.54
Solubility :	0.00000981 mg/ml ; 0.0000000288 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.0111 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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