5-Chloro-1H-imidazo[4,5-b]pyridine-2-carboxylic acid

Introduction

CAS No. :	933750-74-4	MDL No. :	MFCD11518920
Formula :	C7H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNJRKEMASYTHFC-UHFFFAOYSA-N
M.W :	197.58	Pubchem ID :	24904021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.86
TPSA :	78.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.624 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.288 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.579 mg/ml ; 0.00293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
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