4'-(4-Pyridyl)-2,2':6',2''-terpyridine

Introduction

CAS No. :	112881-51-3	MDL No. :	MFCD00932037
Formula :	C20H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPPKPCLKZOLTMB-UHFFFAOYSA-N
M.W :	310.35	Pubchem ID :	11438308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.93
TPSA :	51.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0396 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.175 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.44
Solubility :	0.00000112 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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

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