5-Methoxy-1-methyl-1H-indole

Introduction

CAS No. :	2521-13-3	MDL No. :	MFCD05863250
Formula :	C10H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQNPKVBTBJUMTR-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	819864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.69
TPSA :	14.16 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.153 mg/ml ; 0.000948 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.369 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.176 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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