1,1-Dioxo-isothiazolidine

Introduction

CAS No. :	5908-62-3	MDL No. :	MFCD09802220
Formula :	C3H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGYCWCIGCYGQFU-UHFFFAOYSA-N
M.W :	121.16	Pubchem ID :	642157
Synonyms :		Chemical Name :	1,1-Dioxo-isothiazolidine

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.1
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	68.0 mg/ml ; 0.561 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	88.5 mg/ml ; 0.73 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	27.8 mg/ml ; 0.23 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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