3-Methylthiazolidine-2,4-dione

Introduction

CAS No. :	16312-21-3	MDL No. :	MFCD02194457
Formula :	C4H5NO2S	Boiling Point :	No data available
Linear Structure Formula :	C3H2NS(O)2(CH3)	InChI Key :	HMLWNNMYODLLJO-UHFFFAOYSA-N
M.W :	131.15	Pubchem ID :	1282062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.42
TPSA :	62.68 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	20.3 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	9.79 mg/ml ; 0.0747 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	67.9 mg/ml ; 0.518 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine