3-(2-Amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)pyrimidin-4-yl)

Introduction

CAS No. :	2239273-34-6	MDL No. :	N/A
Formula :	C23H22N8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUXIAWLTBSXYSW-UHFFFAOYSA-N
M.W :	426.47	Pubchem ID :	135242184
Synonyms :	AB928;A2aR/A2bR antagonist-1	Chemical Name :	3-(2-Amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)pyrimidin-4-yl)-2-methylbenzonitrile

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.74
TPSA :	139.42 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.12 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0536 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.0000311 mg/ml ; 0.0000000729 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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