(2E,5E)-2,5-Bis(thiophen-2-ylmethylene)cyclopentan-1-one

Introduction

CAS No. :	176957-55-4	MDL No. :	MFCD00121546
Formula :	C15H12OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPFZCKDPBMGECB-WGDLNXRISA-N
M.W :	272.39	Pubchem ID :	2314623
Synonyms :		Chemical Name :	(2E,5E)-2,5-Bis(thiophen-2-ylmethylene)cyclopentan-1-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.21
TPSA :	73.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	6.45
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0138 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00174 mg/ml ; 0.00000639 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00443 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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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