Ethyl 2-(5-bromo-2-methyl-1H-indol-3-yl)acetate

Introduction

CAS No. :	72016-68-3	MDL No. :	MFCD08272278
Formula :	C13H14BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNAIWTYKMSIQQR-UHFFFAOYSA-N
M.W :	296.16	Pubchem ID :	10780239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.64
TPSA :	42.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0388 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0409 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00118 mg/ml ; 0.00000398 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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