5-(2-Amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(tert-butyl)pyridine-3-sulfonamide

Introduction

CAS No. :	1159824-67-5	MDL No. :	MFCD22417090
Formula :	C15H17FN6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXRZPHQBTHQXSV-UHFFFAOYSA-N
M.W :	364.40	Pubchem ID :	42623951
Synonyms :		Chemical Name :	5-(2-Amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(tert-butyl)pyridine-3-sulfonamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.94
TPSA :	123.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.443 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.232 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00442 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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