Ethyl N-cyanoacetimidate

Introduction

CAS No. :	1558-82-3	MDL No. :	MFCD03411888
Formula :	C5H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLVWUINOWYHRAA-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	258806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.67
TPSA :	45.38 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	13.7 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	5.07 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	13.5 mg/ml ; 0.121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	3272
Hazard Statements:	H225	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