3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)isobenzofuran-1(3H)-one

Introduction

CAS No. :	50292-95-0	MDL No. :	MFCD09838640
Formula :	C42H52N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOEUNIAGBKGZLU-UHFFFAOYSA-N
M.W :	616.87	Pubchem ID :	162584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.45
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	195.37
TPSA :	36.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-1.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.64
Log Po/w (XLOGP3) :	12.19
Log Po/w (WLOGP) :	11.29
Log Po/w (MLOGP) :	6.97
Log Po/w (SILICOS-IT) :	11.58
Consensus Log Po/w :	9.73

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.67
Solubility :	0.0000000131 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.96
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.61
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.39

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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