2-Hydroxy-6-(trifluoromethyl)pyridine

Introduction

CAS No. :	34486-06-1	MDL No. :	MFCD08061317
Formula :	C6H4F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXRUAAOADAPPII-UHFFFAOYSA-N
M.W :	163.10	Pubchem ID :	10154195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.26
TPSA :	33.12 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.834 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.41 mg/ml ; 0.00866 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.77 mg/ml ; 0.00472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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