4-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)benzyl)thiazolidin-5-ylidene)methyl)benzoic acid

Introduction

CAS No. :	1073612-91-5	MDL No. :	MFCD31619349
Formula :	C19H12F3NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	423.43	Pubchem ID :	-
Synonyms :		Chemical Name :	4-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)benzyl)thiazolidin-5-ylidene)methyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.68
TPSA :	115.0 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.53
Solubility :	0.00126 mg/ml ; 0.00000297 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.03
Solubility :	0.0000395 mg/ml ; 0.0000000933 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000722 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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