Ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate

Introduction

CAS No. :	1260169-02-5	MDL No. :	MFCD14706232
Formula :	C9H10N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKBUOZSNISVNHI-UHFFFAOYSA-N
M.W :	206.20	Pubchem ID :	66850701
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 :	53.48
TPSA :	82.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.0 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.79 mg/ml ; 0.00867 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.97 mg/ml ; 0.0144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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