3-Nitro-6-(trifluoromethyl)pyridine-2,4-diol

Introduction

CAS No. :	947144-26-5	MDL No. :	MFCD14706616
Formula :	C6H3F3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNRDDIRUBACPKU-UHFFFAOYSA-N
M.W :	224.09	Pubchem ID :	54726807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.11
TPSA :	99.17 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.308 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0199 mg/ml ; 0.0000888 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	15.9 mg/ml ; 0.0708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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