Diethyl [2,2'-bipyridine]-5,5'-dicarboxylate

Introduction

CAS No. :	1762-46-5	MDL No. :	MFCD11110569
Formula :	C16H16N2O4	Boiling Point :	-
Linear Structure Formula :	CH3CH2OCOC5H3NC5H3NCOOCH2CH3	InChI Key :	IUNBUYCOAQHBMC-UHFFFAOYSA-N
M.W :	300.31	Pubchem ID :	12227215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.64
TPSA :	78.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.421 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.194 mg/ml ; 0.000646 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00227 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

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