Methyl 3-hydroxy-5-(trifluoromethyl)picolinate

Introduction

CAS No. :	1256810-01-1	MDL No. :	MFCD18257445
Formula :	C8H6F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVOYQSPPVYFPNL-UHFFFAOYSA-N
M.W :	221.13	Pubchem ID :	121231625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.54
TPSA :	59.42 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.501 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.222 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.841 mg/ml ; 0.0038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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