4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic acid

Introduction

CAS No. :	158014-74-5	MDL No. :	MFCD22056799
Formula :	C22H15N3O2	Boiling Point :	No data available
Linear Structure Formula :	(C5H4N)2(C5H2N)C6H4C(O)OH	InChI Key :	RPRRPKJKACRJDD-UHFFFAOYSA-N
M.W :	353.37	Pubchem ID :	15903886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.09
TPSA :	75.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0146 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0149 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000243 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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