(E)-Ethyl 2-cyano-3-ethoxyacrylate

Introduction

CAS No. :	42466-67-1	MDL No. :	MFCD00009136
Formula :	C8H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTMGNAIGXYODKQ-VOTSOKGWSA-N
M.W :	169.18	Pubchem ID :	1715183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.21
TPSA :	59.32 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	11.1 mg/ml ; 0.0657 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.54 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	14.6 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P261-P270-P271-P272-P280-P285-P305+P351+P338-P310-P302+P352-P304+P340-P330-P342+P311-P362+P364-P403+P233-P501	UN#:	3335
Hazard Statements:	H302-H315-H317-H318-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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