4-Bromo-7-methoxy-1H-indole

Introduction

CAS No. :	436091-59-7	MDL No. :	MFCD08272257
Formula :	C9H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCEJDYPAEFIBCD-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	46835540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	52.49
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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0825 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.292 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0121 mg/ml ; 0.0000537 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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