7-Methylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one

Introduction

CAS No. :	55457-11-9	MDL No. :	MFCD12755918
Formula :	C6H6N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZFISJZIDHEYBQ-UHFFFAOYSA-N
M.W :	150.14	Pubchem ID :	135443548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.57
TPSA :	63.05 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	4.86 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	13.0 mg/ml ; 0.0867 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.63 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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