5-Bromo-3-iodo-6-methyl-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1000343-82-7	MDL No. :	MFCD09880096
Formula :	C8H6BrIN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QGLDJMOMZDVFFR-UHFFFAOYSA-N
M.W :	336.96	Pubchem ID :	24729535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.48
TPSA :	28.68 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0132 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.32
Solubility :	0.162 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00287 mg/ml ; 0.00000853 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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