Ethyl 3-aminobutyrate

Introduction

CAS No. :	5303-65-1	MDL No. :	MFCD00008086
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHIOOBJZIASBFF-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	98103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.95
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	61.0 mg/ml ; 0.465 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	36.4 mg/ml ; 0.278 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	20.5 mg/ml ; 0.156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P302+P352-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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