Ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	103626-03-5	MDL No. :	MFCD16620091
Formula :	C7H10N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWMNONDJOJDGQH-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	15645274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.4
TPSA :	64.09 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	10.9 mg/ml ; 0.0639 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	10.5 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	11.2 mg/ml ; 0.0661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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