Ethyl 2-(4-aminopiperazin-1-yl)acetate

Introduction

CAS No. :	158773-35-4	MDL No. :	MFCD28041047
Formula :	C8H17N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VFBJPHFLHRKYMT-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	45115695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.07
TPSA :	58.8 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-1.72
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	59.6 mg/ml ; 0.318 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	76.0 mg/ml ; 0.406 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	121.0 mg/ml ; 0.644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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