1,2,5-Thiadiazolidine 1,1-dioxide

Introduction

CAS No. :	5823-51-8	MDL No. :	MFCD04037174
Formula :	C2H6N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADBZIZGMAVRJPN-UHFFFAOYSA-N
M.W :	122.15	Pubchem ID :	10464345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.01
TPSA :	66.58 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-1.26
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.14
Solubility :	169.0 mg/ml ; 1.38 mol/l
Class :	Highly soluble
Log S (Ali) :	0.26
Solubility :	225.0 mg/ml ; 1.84 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	47.2 mg/ml ; 0.386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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