2-((Z)-5-((E)-2-Methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid

Introduction

CAS No. :	82159-09-9	MDL No. :	MFCD00865484
Formula :	C15H13NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	319.40	Pubchem ID :	-
Synonyms :	ONO2235	Chemical Name :	2-((Z)-5-((E)-2-Methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.76
TPSA :	115.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0208 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000358 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.383 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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