2-Chloro-5-(trifluoromethyl)nicotinic acid

Introduction

CAS No. :	505084-59-3	MDL No. :	MFCD08741353
Formula :	C7H3ClF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMSKYTKOFDQVEL-UHFFFAOYSA-N
M.W :	225.55	Pubchem ID :	12140227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.21
TPSA :	50.19 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.34 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.278 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.278 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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