Dihydrothiophen-3(2H)-one

Introduction

CAS No. :	1003-04-9	MDL No. :	MFCD00005412
Formula :	C4H6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSXFPRKPFJRPIB-UHFFFAOYSA-N
M.W :	102.15	Pubchem ID :	61252
Synonyms :		Chemical Name :	Dihydrothiophen-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.02
TPSA :	42.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	18.4 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	13.2 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	12.5 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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