918516-27-5|5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	918516-27-5	MDL No. :	MFCD22682656
Formula :	C13H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AIRHBAXIGSQPNX-UHFFFAOYSA-N
M.W :	228.68	Pubchem ID :	58086096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.54
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0168 mg/ml ; 0.0000733 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.86
Solubility :	0.0317 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000203 mg/ml ; 0.000000889 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-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