2-Bromo-3-nitro-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	1214336-90-9	MDL No. :	MFCD14702306
Formula :	C6H2BrF3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJTPNVWLMZFFIU-UHFFFAOYSA-N
M.W :	270.99	Pubchem ID :	46315200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.76
TPSA :	58.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.125 mg/ml ; 0.00046 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0915 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.195 mg/ml ; 0.000718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine