5-Benzylidene-3-ethyl-2-thioxothiazolidin-4-one

Introduction

CAS No. :	18331-34-5	MDL No. :	MFCD01021954
Formula :	C12H11NOS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	249.35	Pubchem ID :	-
Synonyms :		Chemical Name :	5-Benzylidene-3-ethyl-2-thioxothiazolidin-4-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.04
TPSA :	77.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0577 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-4.65
Solubility :	0.0056 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.082 mg/ml ; 0.000329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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