Dimethyl [2,2'-bipyridine]-3,3'-dicarboxylate

Introduction

CAS No. :	39775-31-0	MDL No. :	MFCD00226069
Formula :	C14H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SQQPYWUOEFGOCD-UHFFFAOYSA-N
M.W :	272.26	Pubchem ID :	417467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.03
TPSA :	78.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.1 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	1.01 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.013 mg/ml ; 0.0000476 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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