2-(1-Ethoxyethylidene)malononitrile

Introduction

CAS No. :	5417-82-3	MDL No. :	MFCD00001852
Formula :	C7H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOSVWXDDFBSSIZ-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	79450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.87
TPSA :	56.81 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	11.0 mg/ml ; 0.0805 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	3.14 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	12.7 mg/ml ; 0.0931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301-H311-H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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