Methyl 6-bromo-1H-indole-3-carboxylate

Introduction

CAS No. :	868656-97-7	MDL No. :	MFCD09836005
Formula :	C10H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKZJYJMYLUQJPG-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	11499811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.28
TPSA :	42.09 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.103 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.192 mg/ml ; 0.000754 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0155 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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