2-(4-Bromo-2-((4-oxo-3-(pyridin-3-ylmethyl)-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid

Introduction

CAS No. :	432001-69-9	MDL No. :	MFCD03705291
Formula :	C18H13BrN2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYCJJVVXEHZJHE-CHHVJCJISA-N
M.W :	465.34	Pubchem ID :	5733396
Synonyms :	SKPin C1	Chemical Name :	2-(4-Bromo-2-((4-oxo-3-(pyridin-3-ylmethyl)-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	27
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 :	114.29
TPSA :	137.12 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00506 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.000275 mg/ml ; 0.000000591 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.0016 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

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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