4,4-Bis(2-ethylhexyl)-4H-cyclopenta[1,2-b:5,4-b']dithiophene

Introduction

CAS No. :	365547-20-2	MDL No. :	MFCD28291964
Formula :	C25H38S2	Boiling Point :	No data available
Linear Structure Formula :	S2C9H4(CH2CH(C2H5)C4H9)2	InChI Key :	NUCIQEWGTLOQTR-UHFFFAOYSA-N
M.W :	402.70	Pubchem ID :	59426893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.68
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.44
TPSA :	56.48 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) :	-1.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.0
Log Po/w (XLOGP3) :	10.86
Log Po/w (WLOGP) :	9.29
Log Po/w (MLOGP) :	6.62
Log Po/w (SILICOS-IT) :	10.84
Consensus Log Po/w :	8.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.66
Solubility :	0.00000088 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.01
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.33
Solubility :	0.00000019 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine