3,4-Di(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	119139-23-0	MDL No. :
Formula :	C20H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQYBRTASHMYDJG-UHFFFAOYSA-N
M.W :	327.34	Pubchem ID :	2399
Synonyms :	Arcyriarubin A;BIM IV;Compound 5/1a	Chemical Name :	3,4-Di(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.14
TPSA :	77.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0294 mg/ml ; 0.0000898 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0254 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.00000881 mg/ml ; 0.0000000269 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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