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

Introduction

CAS No. :	307510-92-5	MDL No. :	MFCD01164609
Formula :	C18H10F3NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	409.40	Pubchem ID :	-
Synonyms :	CFTR Inhibitor-172;Cystic Fibrosis Transmembrane Conductance Regulator Inhibitor 172;CFTRinh-172	Chemical Name :	4-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.43
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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00112 mg/ml ; 0.00000274 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.1
Solubility :	0.0000323 mg/ml ; 0.0000000789 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00172 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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