N-(5-Methyl-1H-pyrazol-3-yl)acetamide

Introduction

CAS No. :	83725-05-7	MDL No. :	MFCD00114577
Formula :	C6H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUFRABHJXNJTNZ-UHFFFAOYSA-N
M.W :	139.16	Pubchem ID :	5246311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.87
TPSA :	57.78 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.3
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	13.2 mg/ml ; 0.0949 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	17.5 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.45 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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