1,3-Di(thiophen-2-yl)propane-1,3-dione

Introduction

CAS No. :	1138-14-3	MDL No. :	MFCD00797223
Formula :	C11H8O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RYEKDXOACFEXKG-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	255158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.11
TPSA :	90.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.368 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0665 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0409 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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