Ethyl 2-amino-2-iminoacetate hydrochloride

Introduction

CAS No. :	76029-62-4	MDL No. :	MFCD10697937
Formula :	C4H9ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ARUMINUDFDUGNU-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	20249462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.89
TPSA :	76.17 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	14.7 mg/ml ; 0.0963 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.12 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	139.0 mg/ml ; 0.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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