135822-72-9 [2,2'-Bipyridine]-5,5'-dicarbaldehyde

Introduction

CAS No. :	135822-72-9	MDL No. :	MFCD03093215
Formula :	C12H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SUQGULAGAKSTIB-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	15547968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.24
TPSA :	59.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.65 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	12.7 mg/ml ; 0.0596 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0179 mg/ml ; 0.0000843 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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