Ethyl 2-ethoxy-2-iminoacetate

Introduction

CAS No. :	816-27-3	MDL No. :	MFCD06797654
Formula :	C6H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSHWMBCJDOGPTB-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	10920638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.92
TPSA :	59.38 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.51
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) :	-1.18
Solubility :	9.62 mg/ml ; 0.0663 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.25 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	15.8 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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