5-Methyl-2-nitro-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

Introduction

CAS No. :	1408327-48-9	MDL No. :	MFCD22690143
Formula :	C7H8N4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCMRDSZKWYVAJE-UHFFFAOYSA-N
M.W :	196.16	Pubchem ID :	71500093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.01
TPSA :	83.95 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-2.17
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	12.6 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	12.1 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	113.0 mg/ml ; 0.578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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