Cyclopenta[2,1-b:3,4-b']dithiophen-4-one

Introduction

CAS No. :	25796-77-4	MDL No. :	MFCD16619150
Formula :	C9H4OS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFIUHKXJUKKOIZ-UHFFFAOYSA-N
M.W :	192.26	Pubchem ID :	10976338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.06
TPSA :	73.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	5.0
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.117 mg/ml ; 0.000606 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0402 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0465 mg/ml ; 0.000242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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