6-Hydroxy-4-(trifluoromethyl)nicotinic acid

Introduction

CAS No. :	849020-87-7	MDL No. :	MFCD06245493
Formula :	C7H4F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCUKVMMGYGOCGJ-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	2782930
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.68 mg/ml ; 0.00812 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.999 mg/ml ; 0.00482 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 :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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