5-((2,5-Dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl)methylene)-2-thioxothiazolidin-4-one

Introduction

CAS No. :	348575-88-2	MDL No. :	N/A
Formula :	C15H13N3OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	315.41	Pubchem ID :	-
Synonyms :		Chemical Name :	5-((2,5-Dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl)methylene)-2-thioxothiazolidin-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.39
TPSA :	104.31 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.04 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.78
Solubility :	0.00521 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.0065 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.36

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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