7-Methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino)-9-(tetrahydro-2H-pyran-4-yl)-7H-puri

Introduction

CAS No. :	2230820-11-6	MDL No. :	MFCD32062688
Formula :	C18H20N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XISVSTPEXYIKJL-UHFFFAOYSA-N
M.W :	380.40	Pubchem ID :	135151360
Synonyms :		Chemical Name :	7-Methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.39
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.57
TPSA :	104.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.294 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.622 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0459 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

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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