2-(5-Phenyl-4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl)-N-(5-phenylpyridin-2-yl)acetamide

Introduction

CAS No. :	2074607-48-8	MDL No. :	MFCD31697718
Formula :	C26H20N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYYDQHBKIHQHEB-UHFFFAOYSA-N
M.W :	432.48	Pubchem ID :	134154594
Synonyms :		Chemical Name :	2-(5-Phenyl-4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl)-N-(5-phenylpyridin-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.04
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	127.02
TPSA :	85.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00321 mg/ml ; 0.00000743 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00201 mg/ml ; 0.00000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.66
Solubility :	0.0000000951 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.5

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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