2,2'-Bipyridine-5,5'-dicarboxylic acid

Introduction

CAS No. :	1802-30-8	MDL No. :	MFCD01318320
Formula :	C12H8N2O4	Boiling Point :	-
Linear Structure Formula :	HOOC(C5H3N)2COOH	InChI Key :	KVQMUHHSWICEIH-UHFFFAOYSA-N
M.W :	244.20	Pubchem ID :	192744
Synonyms :	2,2’-Bipyridine-5,5’-dicarboxylic Acid;PD 086195;2,2’-Bipyridine-5,5’-dicarboxylate	Chemical Name :	2,2'-Bipyridine-5,5'-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.39
TPSA :	100.38 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.54 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.51 mg/ml ; 0.00618 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.292 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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