Ethyl 5-bromo-2-(trifluoromethyl)isonicotinate

Introduction

CAS No. :	1805222-50-7	MDL No. :	MFCD28746904
Formula :	C9H7BrF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VULMSTWAVJBFBI-UHFFFAOYSA-N
M.W :	298.06	Pubchem ID :	122129904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.03
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.121 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.208 mg/ml ; 0.000699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0173 mg/ml ; 0.0000582 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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

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