Methyl 2-(3-cyanopyridin-4-yl)acetate

Introduction

CAS No. :	124870-33-3	MDL No. :	MFCD11847770
Formula :	C9H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NWUXXKOZANWHAK-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	53419517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.82
TPSA :	62.98 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	8.78 mg/ml ; 0.0498 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	9.97 mg/ml ; 0.0566 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.454 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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