[2,2'-Bipyridine]-4,4'-diyldiphosphonic acid

Introduction

CAS No. :	194800-56-1	MDL No. :	MFCD11042490
Formula :	C10H10N2O6P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQBIGZBUVUVDKE-UHFFFAOYSA-N
M.W :	316.14	Pubchem ID :	15866125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	70.82
TPSA :	160.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.81
Log Po/w (XLOGP3) :	-2.45
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	-1.38
Consensus Log Po/w :	-1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	99.4 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	132.0 mg/ml ; 0.418 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	4.1 mg/ml ; 0.013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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

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