Ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate

Introduction

CAS No. :	115932-00-8	MDL No. :	MFCD00847745
Formula :	C9H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEMAMNBFHPIPCR-UHFFFAOYSA-N
M.W :	191.19	Pubchem ID :	7021267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.07
TPSA :	56.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.28 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	9.4 mg/ml ; 0.0492 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.21 mg/ml ; 0.00635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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