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

Introduction

CAS No. :	125314-13-8	MDL No. :	MFCD30343845
Formula :	C19H15N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGTAEYDIDMGJLX-UHFFFAOYSA-N
M.W :	317.34	Pubchem ID :	5327711
Synonyms :	CP21	Chemical Name :	3-(3-Aminophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.59
TPSA :	77.12 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.133 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.193 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000407 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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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