5-Bromo-4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1092579-75-3	MDL No. :	MFCD13193525
Formula :	C7H3BrClIN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FJYALTXITHNDAT-UHFFFAOYSA-N
M.W :	357.37	Pubchem ID :	56965727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.52
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00752 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.0991 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00186 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine