5-Bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

Introduction

CAS No. :	800401-71-2	MDL No. :	MFCD12024580
Formula :	C8H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNWNNQTUZYVQRK-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	46835722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.75
TPSA :	65.98 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.269 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.327 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.173 mg/ml ; 0.000719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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