2-Hydroxy-4-(6-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanamido)benzoic acid

Introduction

CAS No. :	613225-56-2	MDL No. :	MFCD18192001
Formula :	C24H24N2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNICWTYEMLCCAS-MOSHPQCFSA-N
M.W :	484.59	Pubchem ID :	5895168
Synonyms :		Chemical Name :	2-Hydroxy-4-(6-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanamido)benzoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	138.24
TPSA :	164.33 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	3.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.57
Solubility :	0.00132 mg/ml ; 0.00000272 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.13
Solubility :	0.00000361 mg/ml ; 0.0000000074 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000271 mg/ml ; 0.00000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.76

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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