(2,2-Bipyridine)-5-carboxylic acid

Introduction

CAS No. :	1970-80-5	MDL No. :	MFCD08234850
Formula :	C11H8N2O2	Boiling Point :	-
Linear Structure Formula :	NC5H4C5H3(CO2H)N	InChI Key :	LWMHPOLRJIRLPN-UHFFFAOYSA-N
M.W :	200.19	Pubchem ID :	192752
Synonyms :		Chemical Name :	(2,2-Bipyridine)-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.43
TPSA :	63.08 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.33 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.39 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0567 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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