1-Ethyl-2-((Z)-((Z)-3-ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-oxothiazolidin-2-ylidene)met

Introduction

CAS No. :	147366-41-4	MDL No. :	MFCD00953420
Formula :	C21H22ClN3OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	432.00	Pubchem ID :	-
Synonyms :	FJ-776	Chemical Name :	1-Ethyl-2-((Z)-((Z)-3-ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-oxothiazolidin-2-ylidene)methyl)pyridin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.69
TPSA :	87.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.92
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	2.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000364 mg/ml ; 0.000000842 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.7
Solubility :	0.0000867 mg/ml ; 0.000000201 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000534 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.31

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:

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