N-(2-(2-Bromo-1H-indol-3-yl)ethyl)acetamide

Introduction

CAS No. :	156997-99-8	MDL No. :	MFCD08275705
Formula :	C12H13BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWROPIZBUMLVHL-UHFFFAOYSA-N
M.W :	281.15	Pubchem ID :	21736372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.39
TPSA :	44.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.111 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.16 mg/ml ; 0.00057 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00132 mg/ml ; 0.00000468 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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