123-06-8|Ethoxymethylenemalononitrile

Introduction

CAS No. :	123-06-8	MDL No. :	MFCD00001854
Formula :	C6H6N2O	Boiling Point :	No data available
Linear Structure Formula :	(NC)2CCHOC2H5	InChI Key :	OEICGMPRFOJHKO-UHFFFAOYSA-N
M.W :	122.12	Pubchem ID :	67152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.07
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	20.6 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	6.83 mg/ml ; 0.0559 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	28.8 mg/ml ; 0.236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P270-P264-P280-P284-P302+P352-P342+P311-P362+P364-P304+P340-P333+P313-P301+P310+P330-P405	UN#:	3439
Hazard Statements:	H301-H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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