3-(4-Methoxyphenyl)-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one

Introduction

CAS No. :	346640-08-2	MDL No. :	MFCD01899742
Formula :	C15H10N2O4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	378.45	Pubchem ID :	-
Synonyms :	AC1LYELL	Chemical Name :	3-(4-Methoxyphenyl)-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.66
TPSA :	160.99 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00355 mg/ml ; 0.00000939 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.49
Solubility :	0.0000123 mg/ml ; 0.0000000325 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0456 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

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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