1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one

Introduction

CAS No. :	315-30-0	MDL No. :	MFCD00599413
Formula :	C5H4N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFCNXPDARWKPPY-UHFFFAOYSA-N
M.W :	136.11	Pubchem ID :	135401907
Synonyms :		Chemical Name :	1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.51
TPSA :	74.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.09
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	16.1 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	51.9 mg/ml ; 0.381 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.24 mg/ml ; 0.00908 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P270-P264-P280-P302+P352-P362+P364-P333+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H317	Packing Group:	Ⅲ
GHS Pictogram:

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