5-(Benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole

Introduction

CAS No. :	198479-63-9	MDL No. :	MFCD04004106
Formula :	C29H25NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRIJKJMYOVWRSJ-UHFFFAOYSA-N
M.W :	419.51	Pubchem ID :	3824745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.66
TPSA :	34.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.31
Log Po/w (XLOGP3) :	7.01
Log Po/w (WLOGP) :	7.0
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	7.52
Consensus Log Po/w :	6.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.02
Solubility :	0.0000401 mg/ml ; 0.0000000956 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.54
Solubility :	0.000012 mg/ml ; 0.0000000285 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.42
Solubility :	0.0000000016 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

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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