2-(3,4-Dimethylphenyl)-5-methyl-1H-pyrazol-3(2H)-one

Introduction

CAS No. :	277299-70-4	MDL No. :	MFCD09795980
Formula :	C12H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBWBJCSXUJIDGN-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	11735829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.29
TPSA :	37.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.129 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.192 mg/ml ; 0.00095 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0202 mg/ml ; 0.0000998 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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