1-(1H-Pyrazol-4-yl)ethanone

Introduction

CAS No. :	25016-16-4	MDL No. :	MFCD09878739
Formula :	C5H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSGVCJCDGSZFJI-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	565593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.78
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	15.3 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	43.0 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.42 mg/ml ; 0.031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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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