[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid

Introduction

CAS No. :	216018-58-5	MDL No. :	MFCD06796963
Formula :	C18H11N3O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTXWAWVRPLVLKC-UHFFFAOYSA-N
M.W :	365.30	Pubchem ID :	11233869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.58
TPSA :	150.57 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) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.724 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.136 mg/ml ; 0.000372 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.015 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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