5-Bromo-3-nitropicolinonitrile

Introduction

CAS No. :	573675-25-9	MDL No. :	MFCD06657551
Formula :	C6H2BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBVYONPVHIOJJZ-UHFFFAOYSA-N
M.W :	228.00	Pubchem ID :	2769698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.47
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
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) :	0.84
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.805 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.399 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.02 mg/ml ; 0.00446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H312+H332-H315-H318-H335	Packing Group:	Ⅲ
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