1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole

Introduction

CAS No. :	198480-21-6	MDL No. :	MFCD09833278
Formula :	C44H46N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXAHBBRIVLXMQA-UHFFFAOYSA-N
M.W :	650.85	Pubchem ID :	9895831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.27
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	204.88
TPSA :	35.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.72
Log Po/w (XLOGP3) :	9.76
Log Po/w (WLOGP) :	9.39
Log Po/w (MLOGP) :	5.73
Log Po/w (SILICOS-IT) :	9.55
Consensus Log Po/w :	8.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.66
Solubility :	0.000000141 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.43
Solubility :	0.0000000241 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.79
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 :	4.64

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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