3-Nitro-5-(trifluoromethyl)pyridin-2-ol

Introduction

CAS No. :	1851650-55-9	MDL No. :	MFCD00153193
Formula :	C6H3F3N2O3	Boiling Point :	No data available
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 :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.08
TPSA :	78.94 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.486 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0872 mg/ml ; 0.000419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.93 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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