1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanone

Introduction

CAS No. :	1125-28-6	MDL No. :	MFCD00462201
Formula :	C8H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RRRUNQHYQYTSHH-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	136903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.62
TPSA :	34.89 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.73 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	14.2 mg/ml ; 0.0931 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.96 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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