2-(4-Bromo-2-((3-(4-chlorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid

Introduction

CAS No. :	428497-71-6	MDL No. :	N/A
Formula :	C19H13BrClNO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWNJSDGJHRSQFT-PXNMLYILSA-N
M.W :	482.73	Pubchem ID :	2291982
Synonyms :		Chemical Name :	2-(4-Bromo-2-((3-(4-chlorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.3
TPSA :	109.21 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 :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000853 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.78
Solubility :	0.0000794 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000283 mg/ml ; 0.000000586 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

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