Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Introduction

CAS No. :	926663-00-5	MDL No. :	MFCD12407818
Formula :	C9H9N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PCKVUOAPCLMZJI-UHFFFAOYSA-N
M.W :	207.19	Pubchem ID :	135513254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.9
TPSA :	76.46 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) :	1.81
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	9.63 mg/ml ; 0.0465 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	16.7 mg/ml ; 0.0804 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.62 mg/ml ; 0.0078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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