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

Introduction

CAS No. :	280744-09-4	MDL No. :
Formula :	C19H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCSGFHVFHSKIJH-UHFFFAOYSA-N
M.W :	371.22	Pubchem ID :	176158
Synonyms :		Chemical Name :	3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.21
TPSA :	51.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00456 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00791 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.45
Solubility :	0.0000132 mg/ml ; 0.0000000356 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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