2-(5-Nitro-2-pyridinyl)acetonitrile

Introduction

CAS No. :	123846-66-2	MDL No. :	MFCD09033814
Formula :	C7H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHCKNSBYAFTJKZ-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	12014965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.58
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	0.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.85 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.35 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.12 mg/ml ; 0.013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	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