N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide

Introduction

CAS No. :	73-31-4	MDL No. :	MFCD00005655
Formula :	C13H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRLFMBDRBRZALE-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	896
Synonyms :	N-Acetyl-5-methoxytryptamine;NSC 56423;5-Methoxy-N-acetyltryptamine;Circadin;Melatonine;Regulin;NSC 113928	Chemical Name :	N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.18
TPSA :	54.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.05 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.07 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00562 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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