[2,2'-Biquinoline]-4,4'-dicarboxylic acid

Introduction

CAS No. :	1245-13-2	MDL No. :	MFCD00068342
Formula :	C20H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	HOOCC9H5NC9H5NCOOH	InChI Key :	AFYNADDZULBEJA-UHFFFAOYSA-N
M.W :	344.32	Pubchem ID :	71068
Synonyms :		Chemical Name :	[2,2'-Biquinoline]-4,4'-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.4
TPSA :	100.38 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0147 mg/ml ; 0.0000428 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00352 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000201 mg/ml ; 0.000000585 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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