2739-97-1|2-Pyridylacetonitrile

Introduction

CAS No. :	2739-97-1	MDL No. :	MFCD00006346
Formula :	C7H6N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKVQBONVSSLJBB-UHFFFAOYSA-N
M.W :	118.14	Pubchem ID :	75959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.76
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	4.95 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	13.4 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.406 mg/ml ; 0.00344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P262-P264-P270-P271-P280-P280-P301+P310+P330-P302+P350+P310-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P361-P403+P233-P405-P501	UN#:	3276
Hazard Statements:	H301-H310-H315-H319-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