Ethyl 2-hydrazinyl-2-oxoacetate

Introduction

CAS No. :	35196-48-6	MDL No. :	MFCD05665958
Formula :	C4H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGGHFXZJDYAHAE-UHFFFAOYSA-N
M.W :	132.12	Pubchem ID :	2786935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.34
TPSA :	81.42 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-1.46
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	-0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	53.2 mg/ml ; 0.403 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	7.24 mg/ml ; 0.0548 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	142.0 mg/ml ; 1.08 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H228-H302-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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