5-Methoxyindole

Introduction

CAS No. :	1006-94-6	MDL No. :	MFCD00005674
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	(CH3O)(C8H6N)	InChI Key :	DWAQDRSOVMLGRQ-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	13872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.79
TPSA :	25.02 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.06 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (Ali) :	-1.48
Solubility :	4.9 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.06 mg/ml ; 0.000407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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

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