5-Phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide

Introduction

CAS No. :	612530-44-6	MDL No. :	MFCD18206847
Formula :	C8H8N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDCZCUKQWRZSDT-UHFFFAOYSA-N
M.W :	212.23	Pubchem ID :	4369452
Synonyms :	PTP1B inhibitor	Chemical Name :	5-Phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.35
TPSA :	74.86 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.79 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.44 mg/ml ; 0.0304 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.48 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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