[2,2':6',2''-Terpyridin]-4'(1'H)-one

Introduction

CAS No. :	128143-88-4	MDL No. :	MFCD01321386
Formula :	C15H11N3O	Boiling Point :	-
Linear Structure Formula :	OC5H3N(C5H4N)2	InChI Key :	HRORSVNZQWCZTD-UHFFFAOYSA-N
M.W :	249.27	Pubchem ID :	619353
Synonyms :		Chemical Name :	[2,2':6',2''-Terpyridin]-4'(1'H)-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.52
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.396 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.67 mg/ml ; 0.00671 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000148 mg/ml ; 0.000000594 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	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