2-Hydroxy-6-trifluoromethylnicotinic acid

Introduction

CAS No. :	191595-63-8	MDL No. :	MFCD01862657
Formula :	C7H4F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPOIZUVDMRHIIT-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	2775116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.22
TPSA :	70.42 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.715 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.244 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.97 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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