2-Methyl-1,2,5-thiadiazolidine 1,1-dioxide

Introduction

CAS No. :	67104-97-6	MDL No. :	MFCD04037145
Formula :	C3H8N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYFJRHFWDDLSJF-UHFFFAOYSA-N
M.W :	136.17	Pubchem ID :	10393280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.91
TPSA :	57.79 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	118.0 mg/ml ; 0.87 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	249.0 mg/ml ; 1.83 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	108.0 mg/ml ; 0.793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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