2-Bromo-5-nitroisonicotinonitrile

Introduction

CAS No. :	1806853-84-8	MDL No. :	MFCD28736915
Formula :	C6H2BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUQBVHJPXLBQHO-UHFFFAOYSA-N
M.W :	228.00	Pubchem ID :	119024945
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) :	0.98
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.68

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 :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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