Ethyl 5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	40711-33-9	MDL No. :	MFCD20489429
Formula :	C6H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	156.14	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.5
TPSA :	74.95 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	14.0 mg/ml ; 0.0897 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	7.99 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	3.84 mg/ml ; 0.0246 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:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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