2-Bromo-5-(trifluoromethyl)isonicotinic acid

Introduction

CAS No. :	823222-03-3	MDL No. :	MFCD16610250
Formula :	C7H3BrF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHSHCWILIXJEGV-UHFFFAOYSA-N
M.W :	270.00	Pubchem ID :	71419272
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 :	43.9
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.195 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.282 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.197 mg/ml ; 0.000728 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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