Ethyl 2-(3-Pyrazolyl)acetate

Introduction

CAS No. :	82668-50-6	MDL No. :	MFCD11036165
Formula :	C7H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZLKPCAZQWMXFD-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	13036423
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.26
TPSA :	54.98 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	11.5 mg/ml ; 0.0747 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	11.4 mg/ml ; 0.0739 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.21 mg/ml ; 0.00785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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