Ethyl 3-aminobut-2-enoate

Introduction

CAS No. :	7318-00-5	MDL No. :	MFCD00008073
Formula :	C6H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	129.16	Pubchem ID :	-
Synonyms :		Chemical Name :	Ethyl 3-aminobut-2-enoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.47
TPSA :	52.32 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	11.4 mg/ml ; 0.0883 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	2.85 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	46.8 mg/ml ; 0.362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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