3-Nitro-5-(trifluoromethyl)pyridin-2(1H)-one

Introduction

CAS No. :	33252-64-1	MDL No. :	MFCD00153193
Formula :	C6H3F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYXKHKBZLLIWEV-UHFFFAOYSA-N
M.W :	208.09	Pubchem ID :	2775093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.89
TPSA :	78.68 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.75 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.57 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.29 mg/ml ; 0.00622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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