5-((1H-Indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one

Introduction

CAS No. :	4311-88-0	MDL No. :	MFCD00056916
Formula :	C13H13N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXUWMXQFNYDOEZ-UHFFFAOYSA-N
M.W :	259.33	Pubchem ID :	2828334
Synonyms :	Nec-1	Chemical Name :	5-((1H-Indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.9
TPSA :	80.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.36 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.177 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0233 mg/ml ; 0.0000897 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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