2-(5-(4-Bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-3-methylbutanoic acid

Introduction

CAS No. :	300817-68-9	MDL No. :	MFCD03453544
Formula :	C15H14BrNO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	400.31	Pubchem ID :	-
Synonyms :	BHI1	Chemical Name :	2-(5-(4-Bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.93
TPSA :	115.0 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00267 mg/ml ; 0.00000666 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.77
Solubility :	0.0000679 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0791 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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