5-((1-(4-Nitrophenyl)-1H-pyrrol-2-yl)methylene)-2-thioxoimidazolidin-4-one

Introduction

CAS No. :	292168-79-7	MDL No. :	MFCD00609073
Formula :	C14H10N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMLUAKSJMUPACD-WQLSENKSSA-N
M.W :	314.32	Pubchem ID :	6011878
Synonyms :		Chemical Name :	5-((1-(4-Nitrophenyl)-1H-pyrrol-2-yl)methylene)-2-thioxoimidazolidin-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.61
TPSA :	123.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.206 mg/ml ; 0.000656 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0214 mg/ml ; 0.000068 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0779 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine