6-(Pyridin-2-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Introduction

CAS No. :	1189767-28-9	MDL No. :	MFCD31746892
Formula :	C16H17N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZTIJCSHNVZMES-UHFFFAOYSA-N
M.W :	311.34	Pubchem ID :	135908617
Synonyms :	BI-409306;SUB 166499	Chemical Name :	6-(Pyridin-2-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.86
TPSA :	85.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	2.02 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	8.41 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00652 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

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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