2-Ethylisonicotinonitrile

Introduction

CAS No. :	1531-18-6	MDL No. :	MFCD12546403
Formula :	C8H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WERAOGVQORFBMU-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	73739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.73
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.01 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.26 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.179 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3276
Hazard Statements:	H301+H311+H331	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