1-([1,2,4]Triazolo[1,5-a]pyridin-6-yl)-2-(6-methylpyridin-2-yl)ethane-1,2-dione

Introduction

CAS No. :	356560-84-4	MDL No. :	MFCD11111125
Formula :	C14H10N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUOWZIAJUBEMBU-UHFFFAOYSA-N
M.W :	266.26	Pubchem ID :	51051644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.85
TPSA :	77.22 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.496 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.631 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0191 mg/ml ; 0.0000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

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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